methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate

C29H34N4O6 — CID 175458431

IUPACmethyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate
SMILESCOC(=O)CC(NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1)C1CC(=O)Nc2ccccc21
InChIInChI=1S/C29H34N4O6/c1-16(2)12-23(33-29(37)24-13-19-21(30-24)10-7-11-25(19)38-3)28(36)32-22(15-27(35)39-4)18-14-26(34)31-20-9-6-5-8-17(18)20/h5-11,13,16,18,22-23,30H,12,14-15H2,1-4H3,(H,31,34)(H,32,36)(H,33,37)/t18?,22?,23-/m0/s1
InChIKeyZDKZLQPWVWFIOZ-CKRJSAQMSA-N
MW534.61 g/mol
LogP3.49
Rot. Bonds10

About methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate

methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate (PubChem CID 175458431) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate
PubChem CID175458431
Molecular FormulaC29H34N4O6
Molecular Weight534.61 g/mol
Exact Mass534.25
IUPAC Namemethyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate
SMILESCOC(=O)CC(NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1)C1CC(=O)Nc2ccccc21
InChIInChI=1S/C29H34N4O6/c1-16(2)12-23(33-29(37)24-13-19-21(30-24)10-7-11-25(19)38-3)28(36)32-22(15-27(35)39-4)18-14-26(34)31-20-9-6-5-8-17(18)20/h5-11,13,16,18,22-23,30H,12,14-15H2,1-4H3,(H,31,34)(H,32,36)(H,33,37)/t18?,22?,23-/m0/s1
InChIKeyZDKZLQPWVWFIOZ-CKRJSAQMSA-N
XLogP3.49
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577
N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
N-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162466407
N-[(2S)-1-[[(2S)-4-(difluoromethoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166170236
phosphono (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166948717
CID 165414251
CID 165414251
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-phenylacetate
CID 162396326
N-[1-[[1-chloro-6-(dimethylamino)-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 72989602
CID 165414250
CID 165414250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate?
The IUPAC name of methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate (CID 175458431) is methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate is COC(=O)CC(NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1)C1CC(=O)Nc2ccccc21.
What is the InChIKey of methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate?
The InChIKey is ZDKZLQPWVWFIOZ-CKRJSAQMSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-16(2)12-23(33-29(37)24-13-19-21(30-24)10-7-11-25(19)38-3)28(36)32-22(15-27(35)39-4)18-14-26(34)31-20-9-6-5-8-17(18)20/h5-11,13,16,18,22-23,30H,12,14-15H2,1-4H3,(H,31,34)(H,32,36)(H,33,37)/t18?,22?,23-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate?
methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate has a molecular weight of 534.61 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate is sourced from PubChem (CID 175458431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).