2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate

C34H48N6O6S2 — CID 126762192

About 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate

2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate (PubChem CID 126762192) has the molecular formula C34H48N6O6S2 and a molecular weight of 700.93 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
• PubChem CID: 126762192
• Molecular Formula: C34H48N6O6S2
• Molecular Weight: 700.93 g/mol
• Exact Mass: 700.31
• IUPAC Name: 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
• SMILES: CC(C)COC(=O)C[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](C)CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C34H48N6O6S2/c1-22(2)18-45-30(41)15-29(39-33(43)40(6)17-27-20-47-32(37-27)23(3)4)31(42)36-24(5)12-13-26(14-25-10-8-7-9-11-25)38-34(44)46-19-28-16-35-21-48-28/h7-11,16,20-24,26,29H,12-15,17-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)/t24-,26+,29-/m0/s1
• InChIKey: WABMBJZAEJFFTE-JDBUMTGOSA-N
• XLogP: 5.64
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate?

The IUPAC name of 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate (CID 126762192) is 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate.

What is the SMILES notation for 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate?

The canonical SMILES for 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate is CC(C)COC(=O)C[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](C)CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.

What is the InChIKey of 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate?

The InChIKey is WABMBJZAEJFFTE-JDBUMTGOSA-N. The full InChI is InChI=1S/C34H48N6O6S2/c1-22(2)18-45-30(41)15-29(39-33(43)40(6)17-27-20-47-32(37-27)23(3)4)31(42)36-24(5)12-13-26(14-25-10-8-7-9-11-25)38-34(44)46-19-28-16-35-21-48-28/h7-11,16,20-24,26,29H,12-15,17-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)/t24-,26+,29-/m0/s1.

What are the key properties of 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate?

2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate has a molecular weight of 700.93 g/mol, XLogP of 5.64, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate is sourced from PubChem (CID 126762192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).