(3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C34H59N5O6 — CID 143358547

About (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143358547) has the molecular formula C34H59N5O6 and a molecular weight of 633.88 g/mol. Its IUPAC name is (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143358547
• Molecular Formula: C34H59N5O6
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.45
• IUPAC Name: (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC(COC)C(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C34H59N5O6/c1-9-11-15-25(28(40)31(42)35-19-10-2)36-30(41)27-24(22(3)4)16-20-39(27)32(43)29(34(7)17-13-12-14-18-34)38-33(44)37-26(21-45-8)23(5)6/h10,22-27,29H,2,9,11-21H2,1,3-8H3,(H,35,42)(H,36,41)(H2,37,38,44)/t24-,25?,26?,27?,29?/m1/s1
• InChIKey: FPOYTMITYLVKIO-VKJGAYQRSA-N
• XLogP: 3.71
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143358547) is (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC(COC)C(C)C)C1(C)CCCCC1.

What is the InChIKey of (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FPOYTMITYLVKIO-VKJGAYQRSA-N. The full InChI is InChI=1S/C34H59N5O6/c1-9-11-15-25(28(40)31(42)35-19-10-2)36-30(41)27-24(22(3)4)16-20-39(27)32(43)29(34(7)17-13-12-14-18-34)38-33(44)37-26(21-45-8)23(5)6/h10,22-27,29H,2,9,11-21H2,1,3-8H3,(H,35,42)(H,36,41)(H2,37,38,44)/t24-,25?,26?,27?,29?/m1/s1.

What are the key properties of (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 633.88 g/mol, XLogP of 3.71, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143358547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).