(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C50H78N8O11 — CID 130235484

About (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 130235484) has the molecular formula C50H78N8O11 and a molecular weight of 967.22 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 130235484
• Molecular Formula: C50H78N8O11
• Molecular Weight: 967.22 g/mol
• Exact Mass: 966.58
• IUPAC Name: (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)cc2)cc1
• InChI: InChI=1S/C50H78N8O11/c1-10-11-16-33-19-21-34(22-20-33)35-23-25-36(26-24-35)42(60)52-30-27-40(59)55-37(17-12-14-28-53-47(66)68-49(4,5)6)43(61)56-38(18-13-15-29-54-48(67)69-50(7,8)9)44(62)58-41(51)45(63)57-39(46(64)65)31-32(2)3/h19-26,32,37-39,41H,10-18,27-31,51H2,1-9H3,(H,52,60)(H,53,66)(H,54,67)(H,55,59)(H,56,61)(H,57,63)(H,58,62)(H,64,65)/t37-,38-,39-,41+/m0/s1
• InChIKey: JJOOPFWEILGOGV-YUFCBENQSA-N
• XLogP: 5.19
• TPSA: 285.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	967.22
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 130235484) is (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is JJOOPFWEILGOGV-YUFCBENQSA-N. The full InChI is InChI=1S/C50H78N8O11/c1-10-11-16-33-19-21-34(22-20-33)35-23-25-36(26-24-35)42(60)52-30-27-40(59)55-37(17-12-14-28-53-47(66)68-49(4,5)6)43(61)56-38(18-13-15-29-54-48(67)69-50(7,8)9)44(62)58-41(51)45(63)57-39(46(64)65)31-32(2)3/h19-26,32,37-39,41H,10-18,27-31,51H2,1-9H3,(H,52,60)(H,53,66)(H,54,67)(H,55,59)(H,56,61)(H,57,63)(H,58,62)(H,64,65)/t37-,38-,39-,41+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 967.22 g/mol, XLogP of 5.19, 28 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 130235484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).