(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C47H69N9O12 — CID 76936803

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 76936803) has the molecular formula C47H69N9O12 and a molecular weight of 952.12 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 76936803
• Molecular Formula: C47H69N9O12
• Molecular Weight: 952.12 g/mol
• Exact Mass: 951.51
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C=O)C(C)C
• InChI: InChI=1S/C47H69N9O12/c1-27(2)22-35(55-47(68)41(29(5)6)56-39(60)25-49-42(63)31-12-8-7-9-13-31)46(67)52-33(14-10-11-21-48)44(65)53-34(19-20-40(61)62)45(66)54-36(23-30-15-17-32(58)18-16-30)43(64)50-24-38(59)51-37(26-57)28(3)4/h7-9,12-13,15-18,26-29,33-37,41,58H,10-11,14,19-25,48H2,1-6H3,(H,49,63)(H,50,64)(H,51,59)(H,52,67)(H,53,65)(H,54,66)(H,55,68)(H,56,60)(H,61,62)/t33-,34-,35-,36-,37+,41-/m0/s1
• InChIKey: OONLVQHXOHOIEB-HLNIJPIASA-N
• XLogP: -0.06
• TPSA: 333.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.12
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 76936803) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C=O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OONLVQHXOHOIEB-HLNIJPIASA-N. The full InChI is InChI=1S/C47H69N9O12/c1-27(2)22-35(55-47(68)41(29(5)6)56-39(60)25-49-42(63)31-12-8-7-9-13-31)46(67)52-33(14-10-11-21-48)44(65)53-34(19-20-40(61)62)45(66)54-36(23-30-15-17-32(58)18-16-30)43(64)50-24-38(59)51-37(26-57)28(3)4/h7-9,12-13,15-18,26-29,33-37,41,58H,10-11,14,19-25,48H2,1-6H3,(H,49,63)(H,50,64)(H,51,59)(H,52,67)(H,53,65)(H,54,66)(H,55,68)(H,56,60)(H,61,62)/t33-,34-,35-,36-,37+,41-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 952.12 g/mol, XLogP of -0.06, 30 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 76936803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).