(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide

C27H44N4O7 — CID 163777582

About (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide (PubChem CID 163777582) has the molecular formula C27H44N4O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
• PubChem CID: 163777582
• Molecular Formula: C27H44N4O7
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.32
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
• SMILES: CCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C
• InChI: InChI=1S/C27H44N4O7/c1-4-13-37-15-16-38-14-11-24(34)31-25(19(2)3)23(33)17-21(6-5-12-29-27(28)36)26(35)30-22-9-7-20(18-32)8-10-22/h7-10,19,21,25,32H,4-6,11-18H2,1-3H3,(H,30,35)(H,31,34)(H3,28,29,36)/t21-,25+/m1/s1
• InChIKey: MLURGIIFEXFCKA-BWKNWUBXSA-N
• XLogP: 2.12
• TPSA: 169.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide (CID 163777582) is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide.

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

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide is CCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.

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

The InChIKey is MLURGIIFEXFCKA-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H44N4O7/c1-4-13-37-15-16-38-14-11-24(34)31-25(19(2)3)23(33)17-21(6-5-12-29-27(28)36)26(35)30-22-9-7-20(18-32)8-10-22/h7-10,19,21,25,32H,4-6,11-18H2,1-3H3,(H,30,35)(H,31,34)(H3,28,29,36)/t21-,25+/m1/s1.

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

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide has a molecular weight of 536.67 g/mol, XLogP of 2.12, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide is sourced from PubChem (CID 163777582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).