(4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid

C45H78N4O11 — CID 158330766

About (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid

(4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid (PubChem CID 158330766) has the molecular formula C45H78N4O11 and a molecular weight of 851.14 g/mol. Its IUPAC name is (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid.

Molecular Properties

• Compound Name: (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid
• PubChem CID: 158330766
• Molecular Formula: C45H78N4O11
• Molecular Weight: 851.14 g/mol
• Exact Mass: 850.57
• IUPAC Name: (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C45H78N4O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(50)28-35(29(2)3)45(60)49-41(30(4)5)38(52)26-31(6)43(58)47-32(7)37(51)27-33(22-24-39(53)54)44(59)48-36(42(46)57)23-25-40(55)56/h29-33,35-36,41H,8-28H2,1-7H3,(H2,46,57)(H,47,58)(H,48,59)(H,49,60)(H,53,54)(H,55,56)/t31-,32+,33-,35+,36+,41+/m1/s1
• InChIKey: GPZBHLIRSXLVED-DOHNKMRCSA-N
• XLogP: 6.22
• TPSA: 256.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.14
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid?

The IUPAC name of (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid (CID 158330766) is (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid.

What is the SMILES notation for (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid?

The canonical SMILES for (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid is CCCCCCCCCCCCCCCC(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)C(C)C.

What is the InChIKey of (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid?

The InChIKey is GPZBHLIRSXLVED-DOHNKMRCSA-N. The full InChI is InChI=1S/C45H78N4O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(50)28-35(29(2)3)45(60)49-41(30(4)5)38(52)26-31(6)43(58)47-32(7)37(51)27-33(22-24-39(53)54)44(59)48-36(42(46)57)23-25-40(55)56/h29-33,35-36,41H,8-28H2,1-7H3,(H2,46,57)(H,47,58)(H,48,59)(H,49,60)(H,53,54)(H,55,56)/t31-,32+,33-,35+,36+,41+/m1/s1.

What are the key properties of (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid?

(4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid has a molecular weight of 851.14 g/mol, XLogP of 6.22, 37 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid is sourced from PubChem (CID 158330766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).