N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide

C43H67N7O8S — CID 145041768

About N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide

N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 145041768) has the molecular formula C43H67N7O8S and a molecular weight of 842.12 g/mol. Its IUPAC name is N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 145041768
• Molecular Formula: C43H67N7O8S
• Molecular Weight: 842.12 g/mol
• Exact Mass: 841.48
• IUPAC Name: N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NS(=O)c1ccc(N)cc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C
• InChI: InChI=1S/C43H67N7O8S/c1-11-28(4)39(49(8)37(52)26-45-43(55)38(27(2)3)48(6)7)35(57-9)25-36(51)50-23-15-18-34(50)40(58-10)29(5)41(53)46-33(24-30-16-13-12-14-17-30)42(54)47-59(56)32-21-19-31(44)20-22-32/h12-14,16-17,19-22,27-29,33-35,38-40H,11,15,18,23-26,44H2,1-10H3,(H,45,55)(H,46,53)(H,47,54)
• InChIKey: RPPQBVRELKYJOA-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 192.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.12
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?

The IUPAC name of N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide (CID 145041768) is N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide.

What is the SMILES notation for N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?

The canonical SMILES for N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NS(=O)c1ccc(N)cc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.

What is the InChIKey of N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?

The InChIKey is RPPQBVRELKYJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67N7O8S/c1-11-28(4)39(49(8)37(52)26-45-43(55)38(27(2)3)48(6)7)35(57-9)25-36(51)50-23-15-18-34(50)40(58-10)29(5)41(53)46-33(24-30-16-13-12-14-17-30)42(54)47-59(56)32-21-19-31(44)20-22-32/h12-14,16-17,19-22,27-29,33-35,38-40H,11,15,18,23-26,44H2,1-10H3,(H,45,55)(H,46,53)(H,47,54).

What are the key properties of N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide?

N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 842.12 g/mol, XLogP of 2.76, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 145041768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).