3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid

C29H36N4O5 — CID 157496227

IUPAC3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)NC(CC(C)C)C(=O)NC(CC2=CCc3ccccc32)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H36N4O5/c1-18(2)16-24(33-29(38)31-22-12-8-19(3)9-13-22)28(37)32-25(27(36)30-15-14-26(34)35)17-21-11-10-20-6-4-5-7-23(20)21/h4-9,11-13,18,24-25H,10,14-17H2,1-3H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38)
InChIKeyYDGVJPZPHZXVEX-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.64
Rot. Bonds12

About 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid

3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 157496227) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID157496227
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)NC(CC(C)C)C(=O)NC(CC2=CCc3ccccc32)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H36N4O5/c1-18(2)16-24(33-29(38)31-22-12-8-19(3)9-13-22)28(37)32-25(27(36)30-15-14-26(34)35)17-21-11-10-20-6-4-5-7-23(20)21/h4-9,11-13,18,24-25H,10,14-17H2,1-3H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38)
InChIKeyYDGVJPZPHZXVEX-UHFFFAOYSA-N
XLogP3.64
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-tert-butyl-5-(3,4-dichlorophenyl)-4-oxopentanamide;3-[[2-[[2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]propanoic acid
CID 161477114
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate
CID 131719109
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide
CID 101170780
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
CID 137435097
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10231726
(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525916
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-pyridin-4-ylpropanamide
CID 10248837
3-phenyl-N-(2-phenylethyl)-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 42702046

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid (CID 157496227) is 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid is Cc1ccc(NC(=O)NC(CC(C)C)C(=O)NC(CC2=CCc3ccccc32)C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is YDGVJPZPHZXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-18(2)16-24(33-29(38)31-22-12-8-19(3)9-13-22)28(37)32-25(27(36)30-15-14-26(34)35)17-21-11-10-20-6-4-5-7-23(20)21/h4-9,11-13,18,24-25H,10,14-17H2,1-3H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38).
What are the key properties of 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?
3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 3.64, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 157496227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).