5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

C35H36N4O7 — CID 10603971

IUPAC5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C35H36N4O7/c40-31(37-20-22-10-4-1-2-5-11-22)28-19-29-23(12-13-36-29)18-27(28)32(41)39-30(14-21-8-6-3-7-9-21)33(42)38-26-16-24(34(43)44)15-25(17-26)35(45)46/h3,6-9,12-13,15-19,22,30,36H,1-2,4-5,10-11,14,20H2,(H,37,40)(H,38,42)(H,39,41)(H,43,44)(H,45,46)/t30-/m0/s1
InChIKeyHOGQWIOINVOOBL-PMERELPUSA-N
MW624.69 g/mol
LogP5.24
Rot. Bonds11

About 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10603971) has the molecular formula C35H36N4O7 and a molecular weight of 624.69 g/mol. Its IUPAC name is 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID10603971
Molecular FormulaC35H36N4O7
Molecular Weight624.69 g/mol
Exact Mass624.26
IUPAC Name5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C35H36N4O7/c40-31(37-20-22-10-4-1-2-5-11-22)28-19-29-23(12-13-36-29)18-27(28)32(41)39-30(14-21-8-6-3-7-9-21)33(42)38-26-16-24(34(43)44)15-25(17-26)35(45)46/h3,6-9,12-13,15-19,22,30,36H,1-2,4-5,10-11,14,20H2,(H,37,40)(H,38,42)(H,39,41)(H,43,44)(H,45,46)/t30-/m0/s1
InChIKeyHOGQWIOINVOOBL-PMERELPUSA-N
XLogP5.24
TPSA177.69 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

CID 22336181
CID 22336181
CID 9939572
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CID 44543661
CID 44543661
CID 46233002
CID 46233002
CID 71074396
CID 71074396
CID 90466447
CID 90466447
CID 10723216
CID 10723216
CID 15513650
CID 15513650
CID 70684472
CID 70684472
CID 162666906
CID 162666906
CID 514285
CID 514285
CID 9986662
CID 9986662

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10603971) is 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is HOGQWIOINVOOBL-PMERELPUSA-N. The full InChI is InChI=1S/C35H36N4O7/c40-31(37-20-22-10-4-1-2-5-11-22)28-19-29-23(12-13-36-29)18-27(28)32(41)39-30(14-21-8-6-3-7-9-21)33(42)38-26-16-24(34(43)44)15-25(17-26)35(45)46/h3,6-9,12-13,15-19,22,30,36H,1-2,4-5,10-11,14,20H2,(H,37,40)(H,38,42)(H,39,41)(H,43,44)(H,45,46)/t30-/m0/s1.
What are the key properties of 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 624.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).