N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide

C32H39N3O4 — CID 69358561

IUPACN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(C)C)cc(N3CCCC3=O)c2)c1
InChIInChI=1S/C32H39N3O4/c1-22(2)25-17-26(19-27(18-25)35-14-8-13-31(35)37)32(38)34-29(16-23-9-5-4-6-10-23)30(36)21-33-20-24-11-7-12-28(15-24)39-3/h4-7,9-12,15,17-19,22,29-30,33,36H,8,13-14,16,20-21H2,1-3H3,(H,34,38)/t29-,30-/m0/s1
InChIKeyQPGAFZQTHJTVFI-KYJUHHDHSA-N
MW529.68 g/mol
LogP4.44
Rot. Bonds12

About N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide (PubChem CID 69358561) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide
PubChem CID69358561
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC NameN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(C)C)cc(N3CCCC3=O)c2)c1
InChIInChI=1S/C32H39N3O4/c1-22(2)25-17-26(19-27(18-25)35-14-8-13-31(35)37)32(38)34-29(16-23-9-5-4-6-10-23)30(36)21-33-20-24-11-7-12-28(15-24)39-3/h4-7,9-12,15,17-19,22,29-30,33,36H,8,13-14,16,20-21H2,1-3H3,(H,34,38)/t29-,30-/m0/s1
InChIKeyQPGAFZQTHJTVFI-KYJUHHDHSA-N
XLogP4.44
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethyl)benzamide
CID 10031361
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10348155
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide
CID 69356480
3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10370783
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
CID 69359793
3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 69358066
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide
CID 69358382
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69356453
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 57484589
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(2-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10369729

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide (CID 69358561) is N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(C)C)cc(N3CCCC3=O)c2)c1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide?
The InChIKey is QPGAFZQTHJTVFI-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-22(2)25-17-26(19-27(18-25)35-14-8-13-31(35)37)32(38)34-29(16-23-9-5-4-6-10-23)30(36)21-33-20-24-11-7-12-28(15-24)39-3/h4-7,9-12,15,17-19,22,29-30,33,36H,8,13-14,16,20-21H2,1-3H3,(H,34,38)/t29-,30-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide?
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide has a molecular weight of 529.68 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide is sourced from PubChem (CID 69358561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).