2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

C27H34N4O7S3 — CID 134173914

About 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 134173914) has the molecular formula C27H34N4O7S3 and a molecular weight of 622.79 g/mol. Its IUPAC name is 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
• PubChem CID: 134173914
• Molecular Formula: C27H34N4O7S3
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.16
• IUPAC Name: 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
• SMILES: COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)O)cc1)c1csc(CS(=O)(=O)C(C)(C)C)n1
• InChI: InChI=1S/C27H34N4O7S3/c1-27(2,3)41(36,37)17-24-28-23(16-39-24)21(14-19-10-12-20(13-11-19)31-40(34)35)29-25(32)22(30-26(33)38-4)15-18-8-6-5-7-9-18/h5-13,16,21-22,31H,14-15,17H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1
• InChIKey: WRWONTVYPXSEND-VXKWHMMOSA-N
• XLogP: 3.77
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

The IUPAC name of 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (CID 134173914) is 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.

What is the SMILES notation for 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

The canonical SMILES for 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)O)cc1)c1csc(CS(=O)(=O)C(C)(C)C)n1.

What is the InChIKey of 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

The InChIKey is WRWONTVYPXSEND-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34N4O7S3/c1-27(2,3)41(36,37)17-24-28-23(16-39-24)21(14-19-10-12-20(13-11-19)31-40(34)35)29-25(32)22(30-26(33)38-4)15-18-8-6-5-7-9-18/h5-13,16,21-22,31H,14-15,17H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1.

What are the key properties of 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 622.79 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134173914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).