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

C24H27F2N5O6S2 — CID 59029044

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

benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 59029044) has the molecular formula C24H27F2N5O6S2 and a molecular weight of 583.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
• PubChem CID: 59029044
• Molecular Formula: C24H27F2N5O6S2
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.14
• IUPAC Name: benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
• SMILES: NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)cs1
• InChI: InChI=1S/C24H27F2N5O6S2/c25-22(26)37-18-11-9-17(10-12-18)20-15-38-23(29-20)31-21(32)19(8-4-5-13-28-39(27,34)35)30-24(33)36-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,22,28H,4-5,8,13-14H2,(H,30,33)(H2,27,34,35)(H,29,31,32)/t19-/m0/s1
• InChIKey: KKRVIYAJZZUVPI-IBGZPJMESA-N
• XLogP: 3.61
• TPSA: 161.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 59029044) is benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)cs1.

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

The InChIKey is KKRVIYAJZZUVPI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27F2N5O6S2/c25-22(26)37-18-11-9-17(10-12-18)20-15-38-23(29-20)31-21(32)19(8-4-5-13-28-39(27,34)35)30-24(33)36-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,22,28H,4-5,8,13-14H2,(H,30,33)(H2,27,34,35)(H,29,31,32)/t19-/m0/s1.

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

benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 583.64 g/mol, XLogP of 3.61, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 59029044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).