(4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid

C43H76N6O10 — CID 58070966

About (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid

(4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid (PubChem CID 58070966) has the molecular formula C43H76N6O10 and a molecular weight of 837.11 g/mol. Its IUPAC name is (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid.

Molecular Properties

• Compound Name: (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid
• PubChem CID: 58070966
• Molecular Formula: C43H76N6O10
• Molecular Weight: 837.11 g/mol
• Exact Mass: 836.56
• IUPAC Name: (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(C)=O)[C@@H](C)CC
• InChI: InChI=1S/C43H76N6O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-37(53)48-34(23-25-39(56)57)35(51)27-32(20-19-26-46-43(44)45)42(59)49-40(30(3)6-2)36(52)28-33(22-24-38(54)55)41(58)47-29-31(4)50/h30,32-34,40H,5-29H2,1-4H3,(H,47,58)(H,48,53)(H,49,59)(H,54,55)(H,56,57)(H4,44,45,46)/t30-,32+,33+,34-,40-/m0/s1
• InChIKey: MRALGVUEIJUKCG-QQAOZGOKSA-N
• XLogP: 5.12
• TPSA: 277.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.11
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid?

The IUPAC name of (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid (CID 58070966) is (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid.

What is the SMILES notation for (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid?

The canonical SMILES for (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(C)=O)[C@@H](C)CC.

What is the InChIKey of (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid?

The InChIKey is MRALGVUEIJUKCG-QQAOZGOKSA-N. The full InChI is InChI=1S/C43H76N6O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-37(53)48-34(23-25-39(56)57)35(51)27-32(20-19-26-46-43(44)45)42(59)49-40(30(3)6-2)36(52)28-33(22-24-38(54)55)41(58)47-29-31(4)50/h30,32-34,40H,5-29H2,1-4H3,(H,47,58)(H,48,53)(H,49,59)(H,54,55)(H,56,57)(H4,44,45,46)/t30-,32+,33+,34-,40-/m0/s1.

What are the key properties of (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid?

(4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid has a molecular weight of 837.11 g/mol, XLogP of 5.12, 38 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S)-7-[[(2R,5S)-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-5-(hexadecanoylamino)-4-oxoheptanoyl]amino]-8-methyl-6-oxo-4-(2-oxopropylcarbamoyl)decanoic acid is sourced from PubChem (CID 58070966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).