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

C23H27N5O4S2 — CID 44572516

IUPAC(2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H27N5O4S2/c24-34(31,32)25-14-8-7-13-19(26-21(29)15-17-9-3-1-4-10-17)22(30)28-23-27-20(16-33-23)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,26,29)(H2,24,31,32)(H,27,28,30)/t19-/m0/s1
InChIKeyPWHXQHXPOVQAEY-IBGZPJMESA-N
MW501.63 g/mol
LogP2.44
Rot. Bonds12

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

(2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (PubChem CID 44572516) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
PubChem CID44572516
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name(2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H27N5O4S2/c24-34(31,32)25-14-8-7-13-19(26-21(29)15-17-9-3-1-4-10-17)22(30)28-23-27-20(16-33-23)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,26,29)(H2,24,31,32)(H,27,28,30)/t19-/m0/s1
InChIKeyPWHXQHXPOVQAEY-IBGZPJMESA-N
XLogP2.44
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 9912381
TJ-M2010-5
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CID 16036765
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CID 10940667
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 871637
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CID 813276
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Ptach
CID 11395181
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The IUPAC name of (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide (CID 44572516) is (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide.
What is the SMILES notation for (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The canonical SMILES for (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is NS(=O)(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
The InChIKey is PWHXQHXPOVQAEY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O4S2/c24-34(31,32)25-14-8-7-13-19(26-21(29)15-17-9-3-1-4-10-17)22(30)28-23-27-20(16-33-23)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,26,29)(H2,24,31,32)(H,27,28,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide?
(2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide has a molecular weight of 501.63 g/mol, XLogP of 2.44, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-phenylacetyl)amino]-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide is sourced from PubChem (CID 44572516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).