2P2

1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

Created:	2012-03-15
Last modified:	2024-09-27

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1 entries where 2P2 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	4
Bond Count	71
Aromatic Bond Count	6

2D diagram of 2P2

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Chemical Component Summary
Name	1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(2S,5R)-2-[(2S)-2-[(1R)-1,2-bis(oxidanyl)ethyl]pyrrolidin-1-yl]carbonyl-5-tert-butyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one
Formula	C₂₅ H₃₈ N₂ O₄
Molecular Weight	430.58
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2C(C(=O)N1C(C(O)CO)CCC1)CCC2C(C)(C)C)CCCc3ccccc3
SMILES	CACTVS	3.370	CC(C)(C)[CH]1CC[CH](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[CH]3[CH](O)CO
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)C1CCC(N1C(=O)CCCc2ccccc2)C(=O)N3CCCC3C(CO)O
Canonical SMILES	CACTVS	3.370	CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@@H](O)CO
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@H](CO)O
InChI	InChI	1.03	InChI=1S/C25H38N2O4/c1-25(2,3)22-15-14-20(24(31)26-16-8-12-19(26)21(29)17-28)27(22)23(30)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-22,28-29H,7-8,11-17H2,1-3H3/t19-,20-,21-,22+/m0/s1
InChIKey	InChI	1.03	JCVMLVYNFGCSKG-MYGLTJDJSA-N

Related Resource References

Resource Name	Reference
PubChem	72200810

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