2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C35H55N5O5S — CID 135305633

About 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 135305633) has the molecular formula C35H55N5O5S and a molecular weight of 657.92 g/mol. Its IUPAC name is 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 135305633
• Molecular Formula: C35H55N5O5S
• Molecular Weight: 657.92 g/mol
• Exact Mass: 657.39
• IUPAC Name: 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(N)C(C)C
• InChI: InChI=1S/C35H55N5O5S/c1-9-23(4)31(39(6)35(43)30(36)22(2)3)28(44-7)21-29(41)40-18-13-16-27(40)32(45-8)24(5)33(42)38-26(34-37-17-19-46-34)20-25-14-11-10-12-15-25/h10-12,14-15,17,19,22-24,26-28,30-32H,9,13,16,18,20-21,36H2,1-8H3,(H,38,42)/t23?,24?,26?,27-,28?,30?,31?,32?/m0/s1
• InChIKey: BSXWEXOBQZMXID-ITKFBOJJSA-N
• XLogP: 4.45
• TPSA: 127.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.92
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 135305633) is 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

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

The canonical SMILES for 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(N)C(C)C.

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

The InChIKey is BSXWEXOBQZMXID-ITKFBOJJSA-N. The full InChI is InChI=1S/C35H55N5O5S/c1-9-23(4)31(39(6)35(43)30(36)22(2)3)28(44-7)21-29(41)40-18-13-16-27(40)32(45-8)24(5)33(42)38-26(34-37-17-19-46-34)20-25-14-11-10-12-15-25/h10-12,14-15,17,19,22-24,26-28,30-32H,9,13,16,18,20-21,36H2,1-8H3,(H,38,42)/t23?,24?,26?,27-,28?,30?,31?,32?/m0/s1.

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

2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 657.92 g/mol, XLogP of 4.45, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 135305633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).