(2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid

C24H25Cl3N4O7 — CID 167266910

IUPAC(2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(=O)NC[C@H](NC(=O)c1c(Cl)ccc(NC(=O)Cc2cccc(Cl)c2)c1Cl)C(=O)O
InChIInChI=1S/C24H25Cl3N4O7/c1-24(2,3)38-23(37)31-22(36)28-11-16(21(34)35)30-20(33)18-14(26)7-8-15(19(18)27)29-17(32)10-12-5-4-6-13(25)9-12/h4-9,16H,10-11H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H2,28,31,36,37)/t16-/m0/s1
InChIKeyYVGHOBFSKAMMOE-INIZCTEOSA-N
MW587.84 g/mol
LogP4.25
Rot. Bonds8

About (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid

(2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid (PubChem CID 167266910) has the molecular formula C24H25Cl3N4O7 and a molecular weight of 587.84 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid
PubChem CID167266910
Molecular FormulaC24H25Cl3N4O7
Molecular Weight587.84 g/mol
Exact Mass586.08
IUPAC Name(2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(=O)NC[C@H](NC(=O)c1c(Cl)ccc(NC(=O)Cc2cccc(Cl)c2)c1Cl)C(=O)O
InChIInChI=1S/C24H25Cl3N4O7/c1-24(2,3)38-23(37)31-22(36)28-11-16(21(34)35)30-20(33)18-14(26)7-8-15(19(18)27)29-17(32)10-12-5-4-6-13(25)9-12/h4-9,16H,10-11H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H2,28,31,36,37)/t16-/m0/s1
InChIKeyYVGHOBFSKAMMOE-INIZCTEOSA-N
XLogP4.25
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.84
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid
CID 157036009
N-(2-aminoethyl)-2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzamide
CID 167265896
(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
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921040
(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
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(3-chlorophenyl)acetamide
CID 62668200
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid (CID 167266910) is (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid is CC(C)(C)OC(=O)NC(=O)NC[C@H](NC(=O)c1c(Cl)ccc(NC(=O)Cc2cccc(Cl)c2)c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid?
The InChIKey is YVGHOBFSKAMMOE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25Cl3N4O7/c1-24(2,3)38-23(37)31-22(36)28-11-16(21(34)35)30-20(33)18-14(26)7-8-15(19(18)27)29-17(32)10-12-5-4-6-13(25)9-12/h4-9,16H,10-11H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H2,28,31,36,37)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid?
(2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid has a molecular weight of 587.84 g/mol, XLogP of 4.25, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoic acid is sourced from PubChem (CID 167266910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).