methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

C27H36N4O6 — CID 166744762

IUPACmethyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(CC1CCNC1=O)NC(=O)C(CC1CCCCC1)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C27H36N4O6/c1-36-23-10-6-9-19-18(23)15-21(29-19)26(34)30-20(13-16-7-4-3-5-8-16)25(33)31-22(27(35)37-2)14-17-11-12-28-24(17)32/h6,9-10,15-17,20,22,29H,3-5,7-8,11-14H2,1-2H3,(H,28,32)(H,30,34)(H,31,33)
InChIKeyPZLXBBCNAUYHGC-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.43
Rot. Bonds10

About methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (PubChem CID 166744762) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
PubChem CID166744762
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Namemethyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(CC1CCNC1=O)NC(=O)C(CC1CCCCC1)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C27H36N4O6/c1-36-23-10-6-9-19-18(23)15-21(29-19)26(34)30-20(13-16-7-4-3-5-8-16)25(33)31-22(27(35)37-2)14-17-11-12-28-24(17)32/h6,9-10,15-17,20,22,29H,3-5,7-8,11-14H2,1-2H3,(H,28,32)(H,30,34)(H,31,33)
InChIKeyPZLXBBCNAUYHGC-UHFFFAOYSA-N
XLogP2.43
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479078
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-cyclopropyl-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479400
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
methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166744896
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
phosphono (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166948717
methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458515
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-[(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-[3-cyclopropyl-1-oxo-1-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166505881
[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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The IUPAC name of methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (CID 166744762) is methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is COC(=O)C(CC1CCNC1=O)NC(=O)C(CC1CCCCC1)NC(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The InChIKey is PZLXBBCNAUYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-36-23-10-6-9-19-18(23)15-21(29-19)26(34)30-20(13-16-7-4-3-5-8-16)25(33)31-22(27(35)37-2)14-17-11-12-28-24(17)32/h6,9-10,15-17,20,22,29H,3-5,7-8,11-14H2,1-2H3,(H,28,32)(H,30,34)(H,31,33).
What are the key properties of methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate has a molecular weight of 512.61 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 166744762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).