(2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide

C31H59N3O5 — CID 157292685

About (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide

(2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide (PubChem CID 157292685) has the molecular formula C31H59N3O5 and a molecular weight of 553.83 g/mol. Its IUPAC name is (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide.

Molecular Properties

• Compound Name: (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide
• PubChem CID: 157292685
• Molecular Formula: C31H59N3O5
• Molecular Weight: 553.83 g/mol
• Exact Mass: 553.45
• IUPAC Name: (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide
• SMILES: CC(C)CCC[C@@H](NC(C)C)C(=O)NCCCC(=O)CCCCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C
• InChI: InChI=1S/C31H59N3O5/c1-22(2)13-11-16-29(33-23(3)4)31(37)32-18-12-15-27(35)14-9-10-17-30(36)34-20-28(39-25(7)8)19-26(34)21-38-24(5)6/h22-26,28-29,33H,9-21H2,1-8H3,(H,32,37)/t26-,28+,29+/m0/s1
• InChIKey: LNTYEWQSJIHTCH-WIIGKZCBSA-N
• XLogP: 5.02
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.83
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide?

The IUPAC name of (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide (CID 157292685) is (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide.

What is the SMILES notation for (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide?

The canonical SMILES for (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide is CC(C)CCC[C@@H](NC(C)C)C(=O)NCCCC(=O)CCCCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C.

What is the InChIKey of (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide?

The InChIKey is LNTYEWQSJIHTCH-WIIGKZCBSA-N. The full InChI is InChI=1S/C31H59N3O5/c1-22(2)13-11-16-29(33-23(3)4)31(37)32-18-12-15-27(35)14-9-10-17-30(36)34-20-28(39-25(7)8)19-26(34)21-38-24(5)6/h22-26,28-29,33H,9-21H2,1-8H3,(H,32,37)/t26-,28+,29+/m0/s1.

What are the key properties of (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide?

(2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide has a molecular weight of 553.83 g/mol, XLogP of 5.02, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide is sourced from PubChem (CID 157292685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).