(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

C29H28Cl2N4O5 — CID 157035531

IUPAC(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCc1cccc(CC(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)c1
InChIInChI=1S/C29H28Cl2N4O5/c1-16-5-4-6-17(13-16)14-24(36)33-22-12-10-20(30)25(26(22)31)27(37)34-23(28(38)39)15-32-29(40)35-21-11-9-18-7-2-3-8-19(18)21/h2-8,10,12-13,21,23H,9,11,14-15H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H2,32,35,40)/t21-,23+/m1/s1
InChIKeyUDRSJEBXXQIXOD-GGAORHGYSA-N
MW583.47 g/mol
LogP4.65
Rot. Bonds9

About (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (PubChem CID 157035531) has the molecular formula C29H28Cl2N4O5 and a molecular weight of 583.47 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
PubChem CID157035531
Molecular FormulaC29H28Cl2N4O5
Molecular Weight583.47 g/mol
Exact Mass582.14
IUPAC Name(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCc1cccc(CC(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)c1
InChIInChI=1S/C29H28Cl2N4O5/c1-16-5-4-6-17(13-16)14-24(36)33-22-12-10-20(30)25(26(22)31)27(37)34-23(28(38)39)15-32-29(40)35-21-11-9-18-7-2-3-8-19(18)21/h2-8,10,12-13,21,23H,9,11,14-15H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H2,32,35,40)/t21-,23+/m1/s1
InChIKeyUDRSJEBXXQIXOD-GGAORHGYSA-N
XLogP4.65
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (CID 157035531) is (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is Cc1cccc(CC(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)c1.
What is the InChIKey of (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The InChIKey is UDRSJEBXXQIXOD-GGAORHGYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O5/c1-16-5-4-6-17(13-16)14-24(36)33-22-12-10-20(30)25(26(22)31)27(37)34-23(28(38)39)15-32-29(40)35-21-11-9-18-7-2-3-8-19(18)21/h2-8,10,12-13,21,23H,9,11,14-15H2,1H3,(H,33,36)(H,34,37)(H,38,39)(H2,32,35,40)/t21-,23+/m1/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid has a molecular weight of 583.47 g/mol, XLogP of 4.65, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 157035531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).