[(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)methyl]-4-methylpyridine-3-carboxylate

C34H44N6O7 — CID 156882229

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)methyl]-4-methylpyridine-3-carboxylate
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)c3c(C)ccnc3CN(C)C)cc12
InChIInChI=1S/C34H44N6O7/c1-19(2)14-25(39-33(44)26-16-22-23(37-26)8-7-9-29(22)46-6)32(43)38-24(15-21-11-13-36-31(21)42)28(41)18-47-34(45)30-20(3)10-12-35-27(30)17-40(4)5/h7-10,12,16,19,21,24-25,37H,11,13-15,17-18H2,1-6H3,(H,36,42)(H,38,43)(H,39,44)/t21-,24-,25-/m0/s1
InChIKeyIFWTWORYGKJQOT-TUSQITKMSA-N
MW648.76 g/mol
LogP2.52
Rot. Bonds15

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)methyl]-4-methylpyridine-3-carboxylate

[(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)methyl]-4-methylpyridine-3-carboxylate (PubChem CID 156882229) has the molecular formula C34H44N6O7 and a molecular weight of 648.76 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)methyl]-4-methylpyridine-3-carboxylate.

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)methyl]-4-methylpyridine-3-carboxylate
PubChem CID156882229
Molecular FormulaC34H44N6O7
Molecular Weight648.76 g/mol
Exact Mass648.33
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)methyl]-4-methylpyridine-3-carboxylate
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)c3c(C)ccnc3CN(C)C)cc12
InChIInChI=1S/C34H44N6O7/c1-19(2)14-25(39-33(44)26-16-22-23(37-26)8-7-9-29(22)46-6)32(43)38-24(15-21-11-13-36-31(21)42)28(41)18-47-34(45)30-20(3)10-12-35-27(30)17-40(4)5/h7-10,12,16,19,21,24-25,37H,11,13-15,17-18H2,1-6H3,(H,36,42)(H,38,43)(H,39,44)/t21-,24-,25-/m0/s1
InChIKeyIFWTWORYGKJQOT-TUSQITKMSA-N
XLogP2.52
TPSA171.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.76
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)methyl]-4-methylpyridine-3-carboxylate with MolForge

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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)methyl]-4-methylpyridine-3-carboxylate?
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)methyl]-4-methylpyridine-3-carboxylate (CID 156882229) 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)methyl]-4-methylpyridine-3-carboxylate.
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)methyl]-4-methylpyridine-3-carboxylate?
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)methyl]-4-methylpyridine-3-carboxylate 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)c3c(C)ccnc3CN(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)methyl]-4-methylpyridine-3-carboxylate?
The InChIKey is IFWTWORYGKJQOT-TUSQITKMSA-N. The full InChI is InChI=1S/C34H44N6O7/c1-19(2)14-25(39-33(44)26-16-22-23(37-26)8-7-9-29(22)46-6)32(43)38-24(15-21-11-13-36-31(21)42)28(41)18-47-34(45)30-20(3)10-12-35-27(30)17-40(4)5/h7-10,12,16,19,21,24-25,37H,11,13-15,17-18H2,1-6H3,(H,36,42)(H,38,43)(H,39,44)/t21-,24-,25-/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)methyl]-4-methylpyridine-3-carboxylate?
[(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)methyl]-4-methylpyridine-3-carboxylate has a molecular weight of 648.76 g/mol, XLogP of 2.52, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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)methyl]-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 156882229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).