benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate

C27H35N5O5S2 — CID 59028862

About benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 59028862) has the molecular formula C27H35N5O5S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
• PubChem CID: 59028862
• Molecular Formula: C27H35N5O5S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.21
• IUPAC Name: benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
• SMILES: CC(C)(C)c1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
• InChI: InChI=1S/C27H35N5O5S2/c1-27(2,3)21-14-12-20(13-15-21)23-18-38-25(30-23)32-24(33)22(11-7-8-16-29-39(28,35)36)31-26(34)37-17-19-9-5-4-6-10-19/h4-6,9-10,12-15,18,22,29H,7-8,11,16-17H2,1-3H3,(H,31,34)(H2,28,35,36)(H,30,32,33)/t22-/m0/s1
• InChIKey: QPIDTAOQRNEYGS-QFIPXVFZSA-N
• XLogP: 4.30
• TPSA: 152.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 59028862) is benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is CC(C)(C)c1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1.

What is the InChIKey of benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The InChIKey is QPIDTAOQRNEYGS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N5O5S2/c1-27(2,3)21-14-12-20(13-15-21)23-18-38-25(30-23)32-24(33)22(11-7-8-16-29-39(28,35)36)31-26(34)37-17-19-9-5-4-6-10-19/h4-6,9-10,12-15,18,22,29H,7-8,11,16-17H2,1-3H3,(H,31,34)(H2,28,35,36)(H,30,32,33)/t22-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 573.74 g/mol, XLogP of 4.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 59028862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).