(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide

C23H27FN6O4S2 — CID 44572518

IUPAC(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H27FN6O4S2/c24-18-11-9-16(10-12-18)14-26-22(32)28-19(8-4-5-13-27-36(25,33)34)21(31)30-23-29-20(15-35-23)17-6-2-1-3-7-17/h1-3,6-7,9-12,15,19,27H,4-5,8,13-14H2,(H2,25,33,34)(H2,26,28,32)(H,29,30,31)/t19-/m0/s1
InChIKeyVXMGYZIPWGFENK-IBGZPJMESA-N
MW534.64 g/mol
LogP2.72
Rot. Bonds12

About (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide

(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (PubChem CID 44572518) has the molecular formula C23H27FN6O4S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
PubChem CID44572518
Molecular FormulaC23H27FN6O4S2
Molecular Weight534.64 g/mol
Exact Mass534.15
IUPAC Name(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H27FN6O4S2/c24-18-11-9-16(10-12-18)14-26-22(32)28-19(8-4-5-13-27-36(25,33)34)21(31)30-23-29-20(15-35-23)17-6-2-1-3-7-17/h1-3,6-7,9-12,15,19,27H,4-5,8,13-14H2,(H2,25,33,34)(H2,26,28,32)(H,29,30,31)/t19-/m0/s1
InChIKeyVXMGYZIPWGFENK-IBGZPJMESA-N
XLogP2.72
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (CID 44572518) is (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is NS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The InChIKey is VXMGYZIPWGFENK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN6O4S2/c24-18-11-9-16(10-12-18)14-26-22(32)28-19(8-4-5-13-27-36(25,33)34)21(31)30-23-29-20(15-35-23)17-6-2-1-3-7-17/h1-3,6-7,9-12,15,19,27H,4-5,8,13-14H2,(H2,25,33,34)(H2,26,28,32)(H,29,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide has a molecular weight of 534.64 g/mol, XLogP of 2.72, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is sourced from PubChem (CID 44572518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).