[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid

C40H39N5O6 — CID 139534380

IUPAC[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid
SMILESN#C[C@@H]1C[C@@H](C(=O)NCc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)N(C(=O)C(CCc2ccccc2)NC(=O)O)C1
InChIInChI=1S/C40H39N5O6/c41-21-29-20-36(45(24-29)38(47)35(44-39(48)49)19-18-26-8-2-1-3-9-26)37(46)42-22-27-14-16-28(17-15-27)23-43-40(50)51-25-34-32-12-6-4-10-30(32)31-11-5-7-13-33(31)34/h1-17,29,34-36,44H,18-20,22-25H2,(H,42,46)(H,43,50)(H,48,49)/t29-,35?,36-/m0/s1
InChIKeyRXMXSDXBFBDUDS-OCPHVDJSSA-N
MW685.78 g/mol
LogP5.35
Rot. Bonds12

About [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid

[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid (PubChem CID 139534380) has the molecular formula C40H39N5O6 and a molecular weight of 685.78 g/mol. Its IUPAC name is [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid
PubChem CID139534380
Molecular FormulaC40H39N5O6
Molecular Weight685.78 g/mol
Exact Mass685.29
IUPAC Name[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid
SMILESN#C[C@@H]1C[C@@H](C(=O)NCc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)N(C(=O)C(CCc2ccccc2)NC(=O)O)C1
InChIInChI=1S/C40H39N5O6/c41-21-29-20-36(45(24-29)38(47)35(44-39(48)49)19-18-26-8-2-1-3-9-26)37(46)42-22-27-14-16-28(17-15-27)23-43-40(50)51-25-34-32-12-6-4-10-30(32)31-11-5-7-13-33(31)34/h1-17,29,34-36,44H,18-20,22-25H2,(H,42,46)(H,43,50)(H,48,49)/t29-,35?,36-/m0/s1
InChIKeyRXMXSDXBFBDUDS-OCPHVDJSSA-N
XLogP5.35
TPSA160.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[[4-[[[(2S,4R)-4-cyano-1-[(2R)-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 167532192
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
CID 139553479
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 149017652
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 155904032
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
9H-fluoren-9-ylmethyl N-[(2R)-1-[[4-(aminomethyl)phenyl]methylamino]-1,5-dioxohexan-2-yl]carbamate
CID 58991303
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid (CID 139534380) is [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid is N#C[C@@H]1C[C@@H](C(=O)NCc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)N(C(=O)C(CCc2ccccc2)NC(=O)O)C1.
What is the InChIKey of [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid?
The InChIKey is RXMXSDXBFBDUDS-OCPHVDJSSA-N. The full InChI is InChI=1S/C40H39N5O6/c41-21-29-20-36(45(24-29)38(47)35(44-39(48)49)19-18-26-8-2-1-3-9-26)37(46)42-22-27-14-16-28(17-15-27)23-43-40(50)51-25-34-32-12-6-4-10-30(32)31-11-5-7-13-33(31)34/h1-17,29,34-36,44H,18-20,22-25H2,(H,42,46)(H,43,50)(H,48,49)/t29-,35?,36-/m0/s1.
What are the key properties of [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid?
[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid has a molecular weight of 685.78 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 139534380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).