3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide

C29H50N6O6S — CID 146415508

About 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide

3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide (PubChem CID 146415508) has the molecular formula C29H50N6O6S and a molecular weight of 610.82 g/mol. Its IUPAC name is 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• PubChem CID: 146415508
• Molecular Formula: C29H50N6O6S
• Molecular Weight: 610.82 g/mol
• Exact Mass: 610.35
• IUPAC Name: 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCc1nccs1)OC)N(C)C(=O)CNC(=O)C(C)(C)N
• InChI: InChI=1S/C29H50N6O6S/c1-9-18(2)25(34(6)24(37)17-33-28(39)29(4,5)30)21(40-7)15-23(36)35-13-10-11-20(35)26(41-8)19(3)27(38)32-16-22-31-12-14-42-22/h12,14,18-21,25-26H,9-11,13,15-17,30H2,1-8H3,(H,32,38)(H,33,39)
• InChIKey: GFGLACTYJRYLLE-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 156.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.82
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide?

The IUPAC name of 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide (CID 146415508) is 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide?

The canonical SMILES for 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCc1nccs1)OC)N(C)C(=O)CNC(=O)C(C)(C)N.

What is the InChIKey of 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide?

The InChIKey is GFGLACTYJRYLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N6O6S/c1-9-18(2)25(34(6)24(37)17-33-28(39)29(4,5)30)21(40-7)15-23(36)35-13-10-11-20(35)26(41-8)19(3)27(38)32-16-22-31-12-14-42-22/h12,14,18-21,25-26H,9-11,13,15-17,30H2,1-8H3,(H,32,38)(H,33,39).

What are the key properties of 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide?

3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide has a molecular weight of 610.82 g/mol, XLogP of 1.53, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 146415508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).