(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

C39H49N7O8 — CID 143947370

About (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid (PubChem CID 143947370) has the molecular formula C39H49N7O8 and a molecular weight of 743.86 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 143947370
• Molecular Formula: C39H49N7O8
• Molecular Weight: 743.86 g/mol
• Exact Mass: 743.36
• IUPAC Name: (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
• SMILES: Cc1ccc(NC(=O)C[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)cc1
• InChI: InChI=1S/C39H49N7O8/c1-25-11-17-30(18-12-25)44-33(47)20-26(2)37(51)42-24-36(50)46-32(21-27-13-15-29(16-14-27)28-8-4-3-5-9-28)38(52)43-22-34(48)41-23-35(49)45-31(39(53)54)10-6-7-19-40/h3-5,8-9,11-18,26,31-32H,6-7,10,19-24,40H2,1-2H3,(H,41,48)(H,42,51)(H,43,52)(H,44,47)(H,45,49)(H,46,50)(H,53,54)/t26-,31+,32+/m1/s1
• InChIKey: UDCNYPRXJRVLOF-GWTOPCPNSA-N
• XLogP: 1.40
• TPSA: 237.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.86
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid (CID 143947370) is (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid is Cc1ccc(NC(=O)C[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)cc1.

What is the InChIKey of (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is UDCNYPRXJRVLOF-GWTOPCPNSA-N. The full InChI is InChI=1S/C39H49N7O8/c1-25-11-17-30(18-12-25)44-33(47)20-26(2)37(51)42-24-36(50)46-32(21-27-13-15-29(16-14-27)28-8-4-3-5-9-28)38(52)43-22-34(48)41-23-35(49)45-31(39(53)54)10-6-7-19-40/h3-5,8-9,11-18,26,31-32H,6-7,10,19-24,40H2,1-2H3,(H,41,48)(H,42,51)(H,43,52)(H,44,47)(H,45,49)(H,46,50)(H,53,54)/t26-,31+,32+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 743.86 g/mol, XLogP of 1.40, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 143947370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).