methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C26H35ClN4O6 — CID 175458280

IUPACmethyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c1cc2c(OC)c(Cl)ccc2[nH]1
InChIInChI=1S/C26H35ClN4O6/c1-26(2,3)13-20(24(34)30-19(25(35)37-5)11-14-7-6-10-28-22(14)32)31-23(33)18-12-15-17(29-18)9-8-16(27)21(15)36-4/h8-9,12,14,19-20,29H,6-7,10-11,13H2,1-5H3,(H,28,32)(H,30,34)(H,31,33)/t14-,19?,20?/m0/s1
InChIKeyVBMROUVWGSPGLW-JAGHRAMZSA-N
MW535.04 g/mol
LogP2.94
Rot. Bonds9

About methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 175458280) has the molecular formula C26H35ClN4O6 and a molecular weight of 535.04 g/mol. Its IUPAC name is methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID175458280
Molecular FormulaC26H35ClN4O6
Molecular Weight535.04 g/mol
Exact Mass534.22
IUPAC Namemethyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c1cc2c(OC)c(Cl)ccc2[nH]1
InChIInChI=1S/C26H35ClN4O6/c1-26(2,3)13-20(24(34)30-19(25(35)37-5)11-14-7-6-10-28-22(14)32)31-23(33)18-12-15-17(29-18)9-8-16(27)21(15)36-4/h8-9,12,14,19-20,29H,6-7,10-11,13H2,1-5H3,(H,28,32)(H,30,34)(H,31,33)/t14-,19?,20?/m0/s1
InChIKeyVBMROUVWGSPGLW-JAGHRAMZSA-N
XLogP2.94
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-chloro-4-methoxy-1H-indole-2-carboxamide
CID 162478855
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-4-methoxy-1H-indole-2-carboxamide
CID 162478974
methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458515
methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162479572
methyl (2S)-2-[[(2S)-2-[(4-chloro-7-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 166893755
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167691438
N-[1-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166745002
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166744822
4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 175458220
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 165416296
N-[1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 11583936
[(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate
CID 164994152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 175458280) is methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)C(C[C@@H]1CCCNC1=O)NC(=O)C(CC(C)(C)C)NC(=O)c1cc2c(OC)c(Cl)ccc2[nH]1.
What is the InChIKey of methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is VBMROUVWGSPGLW-JAGHRAMZSA-N. The full InChI is InChI=1S/C26H35ClN4O6/c1-26(2,3)13-20(24(34)30-19(25(35)37-5)11-14-7-6-10-28-22(14)32)31-23(33)18-12-15-17(29-18)9-8-16(27)21(15)36-4/h8-9,12,14,19-20,29H,6-7,10-11,13H2,1-5H3,(H,28,32)(H,30,34)(H,31,33)/t14-,19?,20?/m0/s1.
What are the key properties of methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 535.04 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 175458280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).