(2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide

C22H26N6O4S2 — CID 44572517

IUPAC(2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N6O4S2/c23-34(31,32)24-14-8-7-13-18(26-21(30)25-17-11-5-2-6-12-17)20(29)28-22-27-19(15-33-22)16-9-3-1-4-10-16/h1-6,9-12,15,18,24H,7-8,13-14H2,(H2,23,31,32)(H2,25,26,30)(H,27,28,29)/t18-/m0/s1
InChIKeyQCRAMTOFBDZBRZ-SFHVURJKSA-N
MW502.62 g/mol
LogP2.90
Rot. Bonds11

About (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide

(2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (PubChem CID 44572517) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
PubChem CID44572517
Molecular FormulaC22H26N6O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC Name(2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N6O4S2/c23-34(31,32)24-14-8-7-13-18(26-21(30)25-17-11-5-2-6-12-17)20(29)28-22-27-19(15-33-22)16-9-3-1-4-10-16/h1-6,9-12,15,18,24H,7-8,13-14H2,(H2,23,31,32)(H2,25,26,30)(H,27,28,29)/t18-/m0/s1
InChIKeyQCRAMTOFBDZBRZ-SFHVURJKSA-N
XLogP2.90
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.90
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-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The IUPAC name of (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (CID 44572517) is (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.
What is the SMILES notation for (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The canonical SMILES for (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is NS(=O)(=O)NCCCC[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The InChIKey is QCRAMTOFBDZBRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c23-34(31,32)24-14-8-7-13-18(26-21(30)25-17-11-5-2-6-12-17)20(29)28-22-27-19(15-33-22)16-9-3-1-4-10-16/h1-6,9-12,15,18,24H,7-8,13-14H2,(H2,23,31,32)(H2,25,26,30)(H,27,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
(2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide has a molecular weight of 502.62 g/mol, XLogP of 2.90, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is sourced from PubChem (CID 44572517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).