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

C39H62N6O6S — CID 163889116

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

(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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 163889116) has the molecular formula C39H62N6O6S and a molecular weight of 743.03 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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: (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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: 163889116
• Molecular Formula: C39H62N6O6S
• Molecular Weight: 743.03 g/mol
• Exact Mass: 742.45
• IUPAC Name: (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C
• InChI: InChI=1S/C39H62N6O6S/c1-11-25(4)33(44(8)37(48)32(24(2)3)43-38(49)39(6,7)40)30(50-9)23-31(46)45-20-15-18-29(45)34(51-10)26(5)35(47)42-28(36-41-19-21-52-36)22-27-16-13-12-14-17-27/h12-14,16-17,19,21,24-26,28-30,32-34H,11,15,18,20,22-23,40H2,1-10H3,(H,42,47)(H,43,49)/t25-,26+,28-,29?,30?,32-,33?,34?/m0/s1
• InChIKey: QAAFNSMAIAVCHE-OFMVCGFYSA-N
• XLogP: 4.34
• TPSA: 156.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.03
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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 (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 163889116) is (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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 (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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 (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C.

What is the InChIKey of (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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 QAAFNSMAIAVCHE-OFMVCGFYSA-N. The full InChI is InChI=1S/C39H62N6O6S/c1-11-25(4)33(44(8)37(48)32(24(2)3)43-38(49)39(6,7)40)30(50-9)23-31(46)45-20-15-18-29(45)34(51-10)26(5)35(47)42-28(36-41-19-21-52-36)22-27-16-13-12-14-17-27/h12-14,16-17,19,21,24-26,28-30,32-34H,11,15,18,20,22-23,40H2,1-10H3,(H,42,47)(H,43,49)/t25-,26+,28-,29?,30?,32-,33?,34?/m0/s1.

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

(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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 743.03 g/mol, XLogP of 4.34, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-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 163889116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).