(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

C35H39N5O7 — CID 23930160

IUPAC(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C35H39N5O7/c1-24(8-5-14-32(42)38(18-19-41)22-25-9-3-2-4-10-25)35(45)29-21-28(40(46)47)15-16-31(29)39(34(35)44)23-26-11-6-12-27(20-26)37-33(43)30-13-7-17-36-30/h2-6,8-12,15-16,20-21,24,30,36,41,45H,7,13-14,17-19,22-23H2,1H3,(H,37,43)/b8-5+/t24-,30+,35+/m0/s1
InChIKeyBBJPSWQUSSJDRT-IPVDOKQSSA-N
MW641.73 g/mol
LogP3.62
Rot. Bonds13

About (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23930160) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID23930160
Molecular FormulaC35H39N5O7
Molecular Weight641.73 g/mol
Exact Mass641.28
IUPAC Name(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C35H39N5O7/c1-24(8-5-14-32(42)38(18-19-41)22-25-9-3-2-4-10-25)35(45)29-21-28(40(46)47)15-16-31(29)39(34(35)44)23-26-11-6-12-27(20-26)37-33(43)30-13-7-17-36-30/h2-6,8-12,15-16,20-21,24,30,36,41,45H,7,13-14,17-19,22-23H2,1H3,(H,37,43)/b8-5+/t24-,30+,35+/m0/s1
InChIKeyBBJPSWQUSSJDRT-IPVDOKQSSA-N
XLogP3.62
TPSA165.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23930160) is (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BBJPSWQUSSJDRT-IPVDOKQSSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-24(8-5-14-32(42)38(18-19-41)22-25-9-3-2-4-10-25)35(45)29-21-28(40(46)47)15-16-31(29)39(34(35)44)23-26-11-6-12-27(20-26)37-33(43)30-13-7-17-36-30/h2-6,8-12,15-16,20-21,24,30,36,41,45H,7,13-14,17-19,22-23H2,1H3,(H,37,43)/b8-5+/t24-,30+,35+/m0/s1.
What are the key properties of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 641.73 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23930160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).