(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide

C30H48N4O5 — CID 157065285

About (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide (PubChem CID 157065285) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide
• PubChem CID: 157065285
• Molecular Formula: C30H48N4O5
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.36
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide
• SMILES: CC(C)CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCC=O)cc1)C(C)C
• InChI: InChI=1S/C30H48N4O5/c1-21(2)10-6-5-7-13-27(37)34-28(22(3)4)26(36)20-24(12-8-18-32-30(31)39)29(38)33-25-16-14-23(15-17-25)11-9-19-35/h14-17,19,21-22,24,28H,5-13,18,20H2,1-4H3,(H,33,38)(H,34,37)(H3,31,32,39)/t24-,28+/m1/s1
• InChIKey: ABUOFTSLXNBGFD-YWEHKCAJSA-N
• XLogP: 4.53
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide (CID 157065285) is (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide is CC(C)CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCC=O)cc1)C(C)C.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide?

The InChIKey is ABUOFTSLXNBGFD-YWEHKCAJSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-21(2)10-6-5-7-13-27(37)34-28(22(3)4)26(36)20-24(12-8-18-32-30(31)39)29(38)33-25-16-14-23(15-17-25)11-9-19-35/h14-17,19,21-22,24,28H,5-13,18,20H2,1-4H3,(H,33,38)(H,34,37)(H3,31,32,39)/t24-,28+/m1/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide?

(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide has a molecular weight of 544.74 g/mol, XLogP of 4.53, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide is sourced from PubChem (CID 157065285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).