(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid

C33H31Cl2N3O5 — CID 56659999

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C33H31Cl2N3O5/c34-25-12-6-22(7-13-25)18-27(36)32(40)37-28-17-11-24(19-30(28)43-20-23-8-14-26(35)15-9-23)31(39)38-29(33(41)42)16-10-21-4-2-1-3-5-21/h1-9,11-15,17,19,27,29H,10,16,18,20,36H2,(H,37,40)(H,38,39)(H,41,42)/t27-,29-/m0/s1
InChIKeyPZXJPIFUPQURTA-YTMVLYRLSA-N
MW620.53 g/mol
LogP5.90
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 56659999) has the molecular formula C33H31Cl2N3O5 and a molecular weight of 620.53 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID56659999
Molecular FormulaC33H31Cl2N3O5
Molecular Weight620.53 g/mol
Exact Mass619.16
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C33H31Cl2N3O5/c34-25-12-6-22(7-13-25)18-27(36)32(40)37-28-17-11-24(19-30(28)43-20-23-8-14-26(35)15-9-23)31(39)38-29(33(41)42)16-10-21-4-2-1-3-5-21/h1-9,11-15,17,19,27,29H,10,16,18,20,36H2,(H,37,40)(H,38,39)(H,41,42)/t27-,29-/m0/s1
InChIKeyPZXJPIFUPQURTA-YTMVLYRLSA-N
XLogP5.90
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.53
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
CID 70688000
(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
CID 56659990
2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123250710
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
CID 118734170
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
CID 118734169
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
CID 118734277
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-amino-N-(2-bromo-4-chlorophenyl)-4-phenylbutanamide
CID 114929090
dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate
CID 10676418

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid (CID 56659999) is (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid is N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is PZXJPIFUPQURTA-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H31Cl2N3O5/c34-25-12-6-22(7-13-25)18-27(36)32(40)37-28-17-11-24(19-30(28)43-20-23-8-14-26(35)15-9-23)31(39)38-29(33(41)42)16-10-21-4-2-1-3-5-21/h1-9,11-15,17,19,27,29H,10,16,18,20,36H2,(H,37,40)(H,38,39)(H,41,42)/t27-,29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 620.53 g/mol, XLogP of 5.90, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 56659999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).