(5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide

C25H41N5O6 — CID 161197714

About (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide

(5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide (PubChem CID 161197714) has the molecular formula C25H41N5O6 and a molecular weight of 508.64 g/mol. Its IUPAC name is (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
• PubChem CID: 161197714
• Molecular Formula: C25H41N5O6
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.31
• IUPAC Name: (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
• SMILES: [2H]C[C@@H](C)NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C25H41N5O6/c1-16(2)23(29-20(32)10-6-5-7-14-30-21(33)11-12-22(30)34)19(31)15-18(24(35)28-17(3)4)9-8-13-27-25(26)36/h11-12,16-18,23H,5-10,13-15H2,1-4H3,(H,28,35)(H,29,32)(H3,26,27,36)/t18?,23-/m0/s1/i3D/t17-,18?,23-
• InChIKey: UUOJKIOGDVKPOI-VYMMLFOJSA-N
• XLogP: 1.16
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

The IUPAC name of (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide (CID 161197714) is (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide is [2H]C[C@@H](C)NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

The InChIKey is UUOJKIOGDVKPOI-VYMMLFOJSA-N. The full InChI is InChI=1S/C25H41N5O6/c1-16(2)23(29-20(32)10-6-5-7-14-30-21(33)11-12-22(30)34)19(31)15-18(24(35)28-17(3)4)9-8-13-27-25(26)36/h11-12,16-18,23H,5-10,13-15H2,1-4H3,(H,28,35)(H,29,32)(H3,26,27,36)/t18?,23-/m0/s1/i3D/t17-,18?,23-.

What are the key properties of (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

(5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide has a molecular weight of 508.64 g/mol, XLogP of 1.16, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[3-(carbamoylamino)propyl]-N-[(2R)-1-deuteriopropan-2-yl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 161197714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).