N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C44H69N5O5S — CID 151186043

About N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 151186043) has the molecular formula C44H69N5O5S and a molecular weight of 780.13 g/mol. Its IUPAC name is N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 151186043
• Molecular Formula: C44H69N5O5S
• Molecular Weight: 780.13 g/mol
• Exact Mass: 779.50
• IUPAC Name: N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1CCC(=O)NC(Cc1ccccc1)SCc1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C44H69N5O5S/c1-11-32(6)42(48(9)44(53)40(30(2)3)46-43(52)41(31(4)5)47(7)8)36(54-10)28-39(51)49-26-18-23-35(49)24-25-37(50)45-38(27-33-19-14-12-15-20-33)55-29-34-21-16-13-17-22-34/h12-17,19-22,30-32,35-36,38,40-42H,11,18,23-29H2,1-10H3,(H,45,50)(H,46,52)
• InChIKey: ARQWKCUAMVZVTQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.13
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 151186043) is N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1CCC(=O)NC(Cc1ccccc1)SCc1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is ARQWKCUAMVZVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N5O5S/c1-11-32(6)42(48(9)44(53)40(30(2)3)46-43(52)41(31(4)5)47(7)8)36(54-10)28-39(51)49-26-18-23-35(49)24-25-37(50)45-38(27-33-19-14-12-15-20-33)55-29-34-21-16-13-17-22-34/h12-17,19-22,30-32,35-36,38,40-42H,11,18,23-29H2,1-10H3,(H,45,50)(H,46,52).

What are the key properties of N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 780.13 g/mol, XLogP of 6.38, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-[(1-benzylsulfanyl-2-phenylethyl)amino]-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 151186043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).