[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate

C28H39N5O7 — CID 156882218

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)CN(C)C)cc12
InChIInChI=1S/C28H39N5O7/c1-16(2)11-21(32-28(38)22-13-18-19(30-22)7-6-8-24(18)39-5)27(37)31-20(12-17-9-10-29-26(17)36)23(34)15-40-25(35)14-33(3)4/h6-8,13,16-17,20-21,30H,9-12,14-15H2,1-5H3,(H,29,36)(H,31,37)(H,32,38)/t17-,20-,21-/m0/s1
InChIKeyCECRVSCTNRFQJF-YYWHXJBOSA-N
MW557.65 g/mol
LogP1.01
Rot. Bonds14

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate (PubChem CID 156882218) has the molecular formula C28H39N5O7 and a molecular weight of 557.65 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate
PubChem CID156882218
Molecular FormulaC28H39N5O7
Molecular Weight557.65 g/mol
Exact Mass557.28
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)CN(C)C)cc12
InChIInChI=1S/C28H39N5O7/c1-16(2)11-21(32-28(38)22-13-18-19(30-22)7-6-8-24(18)39-5)27(37)31-20(12-17-9-10-29-26(17)36)23(34)15-40-25(35)14-33(3)4/h6-8,13,16-17,20-21,30H,9-12,14-15H2,1-5H3,(H,29,36)(H,31,37)(H,32,38)/t17-,20-,21-/m0/s1
InChIKeyCECRVSCTNRFQJF-YYWHXJBOSA-N
XLogP1.01
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate 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 [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate (CID 156882218) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)CN(C)C)cc12.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate?
The InChIKey is CECRVSCTNRFQJF-YYWHXJBOSA-N. The full InChI is InChI=1S/C28H39N5O7/c1-16(2)11-21(32-28(38)22-13-18-19(30-22)7-6-8-24(18)39-5)27(37)31-20(12-17-9-10-29-26(17)36)23(34)15-40-25(35)14-33(3)4/h6-8,13,16-17,20-21,30H,9-12,14-15H2,1-5H3,(H,29,36)(H,31,37)(H,32,38)/t17-,20-,21-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate has a molecular weight of 557.65 g/mol, XLogP of 1.01, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 156882218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).