2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

C29H27Cl3N4O5 — CID 170162140

IUPAC2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1cc(Cl)c(C(=O)NC(CNC(=O)N[C@@H]2CCc3ccccc32)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H27Cl3N4O5/c1-36(15-16-5-4-7-19(30)11-16)27(38)18-12-21(31)25(22(32)13-18)26(37)34-24(28(39)40)14-33-29(41)35-23-10-9-17-6-2-3-8-20(17)23/h2-8,11-13,23-24H,9-10,14-15H2,1H3,(H,34,37)(H,39,40)(H2,33,35,41)/t23-,24?/m1/s1
InChIKeyLYOYVVSDJDVHHB-MIHMCVIASA-N
MW617.92 g/mol
LogP5.09
Rot. Bonds9

About 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (PubChem CID 170162140) has the molecular formula C29H27Cl3N4O5 and a molecular weight of 617.92 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
PubChem CID170162140
Molecular FormulaC29H27Cl3N4O5
Molecular Weight617.92 g/mol
Exact Mass616.10
IUPAC Name2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1cc(Cl)c(C(=O)NC(CNC(=O)N[C@@H]2CCc3ccccc32)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H27Cl3N4O5/c1-36(15-16-5-4-7-19(30)11-16)27(38)18-12-21(31)25(22(32)13-18)26(37)34-24(28(39)40)14-33-29(41)35-23-10-9-17-6-2-3-8-20(17)23/h2-8,11-13,23-24H,9-10,14-15H2,1H3,(H,34,37)(H,39,40)(H2,33,35,41)/t23-,24?/m1/s1
InChIKeyLYOYVVSDJDVHHB-MIHMCVIASA-N
XLogP5.09
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.92
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
2,6-dichloro-4-N-[(3-chlorophenyl)methyl]-1-N-[(2R)-1-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propan-2-yl]benzene-1,4-dicarboxamide
CID 166818260
(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035689
(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
benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 167265945
(2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167621893
(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
CID 167625574
4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid
CID 167663746
2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035829
1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate
CID 167671984
benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
CID 157035661
(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035647

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (CID 170162140) is 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is CN(Cc1cccc(Cl)c1)C(=O)c1cc(Cl)c(C(=O)NC(CNC(=O)N[C@@H]2CCc3ccccc32)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The InChIKey is LYOYVVSDJDVHHB-MIHMCVIASA-N. The full InChI is InChI=1S/C29H27Cl3N4O5/c1-36(15-16-5-4-7-19(30)11-16)27(38)18-12-21(31)25(22(32)13-18)26(37)34-24(28(39)40)14-33-29(41)35-23-10-9-17-6-2-3-8-20(17)23/h2-8,11-13,23-24H,9-10,14-15H2,1H3,(H,34,37)(H,39,40)(H2,33,35,41)/t23-,24?/m1/s1.
What are the key properties of 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid has a molecular weight of 617.92 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 170162140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).