4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

C42H42N4O6S — CID 10146954

IUPAC4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
SMILESN[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C42H42N4O6S/c43-35(23-27-13-19-33(20-14-27)42(51)52)38(53)41(50)46-37(25-28-11-17-32(18-12-28)31-9-5-2-6-10-31)40(49)45-36(24-29-15-21-34(47)22-16-29)39(48)44-26-30-7-3-1-4-8-30/h1-22,35-38,47,53H,23-26,43H2,(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37-,38-/m0/s1
InChIKeyMEMMYQHXVDOLLZ-ZQWQDMLBSA-N
MW730.89 g/mol
LogP4.70
Rot. Bonds16

About 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (PubChem CID 10146954) has the molecular formula C42H42N4O6S and a molecular weight of 730.89 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
PubChem CID10146954
Molecular FormulaC42H42N4O6S
Molecular Weight730.89 g/mol
Exact Mass730.28
IUPAC Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
SMILESN[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C42H42N4O6S/c43-35(23-27-13-19-33(20-14-27)42(51)52)38(53)41(50)46-37(25-28-11-17-32(18-12-28)31-9-5-2-6-10-31)40(49)45-36(24-29-15-21-34(47)22-16-29)39(48)44-26-30-7-3-1-4-8-30/h1-22,35-38,47,53H,23-26,43H2,(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37-,38-/m0/s1
InChIKeyMEMMYQHXVDOLLZ-ZQWQDMLBSA-N
XLogP4.70
TPSA170.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 54.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (CID 10146954) is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.
What is the SMILES notation for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The canonical SMILES for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is N[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The InChIKey is MEMMYQHXVDOLLZ-ZQWQDMLBSA-N. The full InChI is InChI=1S/C42H42N4O6S/c43-35(23-27-13-19-33(20-14-27)42(51)52)38(53)41(50)46-37(25-28-11-17-32(18-12-28)31-9-5-2-6-10-31)40(49)45-36(24-29-15-21-34(47)22-16-29)39(48)44-26-30-7-3-1-4-8-30/h1-22,35-38,47,53H,23-26,43H2,(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37-,38-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid has a molecular weight of 730.89 g/mol, XLogP of 4.70, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is sourced from PubChem (CID 10146954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).