(2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid

C32H30Cl2N4O4 — CID 175601170

IUPAC(2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
SMILESN[C@@H](CCN(Cc1ccccc1NC(=O)c1cccc(Cl)c1)Cc1ccccc1NC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C32H30Cl2N4O4/c33-25-11-5-9-21(17-25)30(39)36-28-13-3-1-7-23(28)19-38(16-15-27(35)32(41)42)20-24-8-2-4-14-29(24)37-31(40)22-10-6-12-26(34)18-22/h1-14,17-18,27H,15-16,19-20,35H2,(H,36,39)(H,37,40)(H,41,42)/t27-/m0/s1
InChIKeyCFZDAMCTDBJSSW-MHZLTWQESA-N
MW605.52 g/mol
LogP6.30
Rot. Bonds12

About (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid (PubChem CID 175601170) has the molecular formula C32H30Cl2N4O4 and a molecular weight of 605.52 g/mol. Its IUPAC name is (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
PubChem CID175601170
Molecular FormulaC32H30Cl2N4O4
Molecular Weight605.52 g/mol
Exact Mass604.16
IUPAC Name(2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
SMILESN[C@@H](CCN(Cc1ccccc1NC(=O)c1cccc(Cl)c1)Cc1ccccc1NC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C32H30Cl2N4O4/c33-25-11-5-9-21(17-25)30(39)36-28-13-3-1-7-23(28)19-38(16-15-27(35)32(41)42)20-24-8-2-4-14-29(24)37-31(40)22-10-6-12-26(34)18-22/h1-14,17-18,27H,15-16,19-20,35H2,(H,36,39)(H,37,40)(H,41,42)/t27-/m0/s1
InChIKeyCFZDAMCTDBJSSW-MHZLTWQESA-N
XLogP6.30
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid with MolForge

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Related Compounds

2-amino-4-[cyclopropylmethyl-[[2-[(3-fluorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
CID 175601231
N-[2-[(2-aminoacetyl)amino]phenyl]-3-chlorobenzamide
CID 39184246
2-amino-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]butanoic acid
CID 175601204
3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 681881
N-[2-[(dimethylamino)methyl]phenyl]-3-hydroxybenzamide
CID 110472375
3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922875
3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
CID 56697396
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431
2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid;hydrochloride
CID 23617681
2-[2-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 62535527
3-chloro-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 4592773
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid (CID 175601170) is (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid is N[C@@H](CCN(Cc1ccccc1NC(=O)c1cccc(Cl)c1)Cc1ccccc1NC(=O)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
The InChIKey is CFZDAMCTDBJSSW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H30Cl2N4O4/c33-25-11-5-9-21(17-25)30(39)36-28-13-3-1-7-23(28)19-38(16-15-27(35)32(41)42)20-24-8-2-4-14-29(24)37-31(40)22-10-6-12-26(34)18-22/h1-14,17-18,27H,15-16,19-20,35H2,(H,36,39)(H,37,40)(H,41,42)/t27-/m0/s1.
What are the key properties of (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid has a molecular weight of 605.52 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 175601170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).