4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

C42H65N5O5S2 — CID 158786994

About 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (PubChem CID 158786994) has the molecular formula C42H65N5O5S2 and a molecular weight of 784.15 g/mol. Its IUPAC name is 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
• PubChem CID: 158786994
• Molecular Formula: C42H65N5O5S2
• Molecular Weight: 784.15 g/mol
• Exact Mass: 783.44
• IUPAC Name: 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(CC(=O)C1(N)CCCC1)C(C)C
• InChI: InChI=1S/C42H65N5O5S2/c1-9-28(4)37(46(6)41(50)31(27(2)3)25-35(48)42(43)19-13-14-20-42)34(51-7)26-36(49)47-22-15-18-33(47)38(52-8)29(5)39(53)45-32(40-44-21-23-54-40)24-30-16-11-10-12-17-30/h10-12,16-17,21,23,27-29,31-34,37-38H,9,13-15,18-20,22,24-26,43H2,1-8H3,(H,45,53)
• InChIKey: ZPWZFPQWOVOTJL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 127.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.15
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The IUPAC name of 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (CID 158786994) is 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.

What is the SMILES notation for 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The canonical SMILES for 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(CC(=O)C1(N)CCCC1)C(C)C.

What is the InChIKey of 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The InChIKey is ZPWZFPQWOVOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N5O5S2/c1-9-28(4)37(46(6)41(50)31(27(2)3)25-35(48)42(43)19-13-14-20-42)34(51-7)26-36(49)47-22-15-18-33(47)38(52-8)29(5)39(53)45-32(40-44-21-23-54-40)24-30-16-11-10-12-17-30/h10-12,16-17,21,23,27-29,31-34,37-38H,9,13-15,18-20,22,24-26,43H2,1-8H3,(H,45,53).

What are the key properties of 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 784.15 g/mol, XLogP of 6.77, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-aminocyclopentyl)-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 158786994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).