(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid

C42H50N6O7 — CID 11803191

IUPAC(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C42H50N6O7/c1-28(2)21-36(42(54)55)47-40(52)35(22-29-13-17-33(43)18-14-29)46-39(51)25-44-38(50)24-45-41(53)37(23-30-15-19-34(49)20-16-30)48(26-31-9-5-3-6-10-31)27-32-11-7-4-8-12-32/h3-20,28,35-37,49H,21-27,43H2,1-2H3,(H,44,50)(H,45,53)(H,46,51)(H,47,52)(H,54,55)/t35-,36-,37-/m0/s1
InChIKeyVZTLKMCPMIEHCZ-FSEITFBQSA-N
MW750.90 g/mol
LogP3.16
Rot. Bonds20

About (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 11803191) has the molecular formula C42H50N6O7 and a molecular weight of 750.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID11803191
Molecular FormulaC42H50N6O7
Molecular Weight750.90 g/mol
Exact Mass750.37
IUPAC Name(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIInChI=1S/C42H50N6O7/c1-28(2)21-36(42(54)55)47-40(52)35(22-29-13-17-33(43)18-14-29)46-39(51)25-44-38(50)24-45-41(53)37(23-30-15-19-34(49)20-16-30)48(26-31-9-5-3-6-10-31)27-32-11-7-4-8-12-32/h3-20,28,35-37,49H,21-27,43H2,1-2H3,(H,44,50)(H,45,53)(H,46,51)(H,47,52)(H,54,55)/t35-,36-,37-/m0/s1
InChIKeyVZTLKMCPMIEHCZ-FSEITFBQSA-N
XLogP3.16
TPSA203.19 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 53.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic 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 (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 11803191) is (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is VZTLKMCPMIEHCZ-FSEITFBQSA-N. The full InChI is InChI=1S/C42H50N6O7/c1-28(2)21-36(42(54)55)47-40(52)35(22-29-13-17-33(43)18-14-29)46-39(51)25-44-38(50)24-45-41(53)37(23-30-15-19-34(49)20-16-30)48(26-31-9-5-3-6-10-31)27-32-11-7-4-8-12-32/h3-20,28,35-37,49H,21-27,43H2,1-2H3,(H,44,50)(H,45,53)(H,46,51)(H,47,52)(H,54,55)/t35-,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 750.90 g/mol, XLogP of 3.16, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11803191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).