(2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid

C27H31N5O7S — CID 20583045

IUPAC(2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid
SMILESO=C(CC1Oc2ccc(C[C@H](NS(=O)(=O)C3CCCCC3)C(=O)O)cc2NC1=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C27H31N5O7S/c33-25(28-15-24-29-18-8-4-5-9-19(18)30-24)14-23-26(34)31-20-12-16(10-11-22(20)39-23)13-21(27(35)36)32-40(37,38)17-6-2-1-3-7-17/h4-5,8-12,17,21,23,32H,1-3,6-7,13-15H2,(H,28,33)(H,29,30)(H,31,34)(H,35,36)/t21-,23?/m0/s1
InChIKeyPNMQHYHZOCGACI-BBQAJUCSSA-N
MW569.64 g/mol
LogP2.22
Rot. Bonds10

About (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid

(2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid (PubChem CID 20583045) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid
PubChem CID20583045
Molecular FormulaC27H31N5O7S
Molecular Weight569.64 g/mol
Exact Mass569.19
IUPAC Name(2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid
SMILESO=C(CC1Oc2ccc(C[C@H](NS(=O)(=O)C3CCCCC3)C(=O)O)cc2NC1=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C27H31N5O7S/c33-25(28-15-24-29-18-8-4-5-9-19(18)30-24)14-23-26(34)31-20-12-16(10-11-22(20)39-23)13-21(27(35)36)32-40(37,38)17-6-2-1-3-7-17/h4-5,8-12,17,21,23,32H,1-3,6-7,13-15H2,(H,28,33)(H,29,30)(H,31,34)(H,35,36)/t21-,23?/m0/s1
InChIKeyPNMQHYHZOCGACI-BBQAJUCSSA-N
XLogP2.22
TPSA179.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 89035744
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97497016
(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid
CID 59061886
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 20582997
(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 20583040
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]acetamide
CID 59802846
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8546401
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide
CID 125433670
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572
N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506
3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10182960
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9069125

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid (CID 20583045) is (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid is O=C(CC1Oc2ccc(C[C@H](NS(=O)(=O)C3CCCCC3)C(=O)O)cc2NC1=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid?
The InChIKey is PNMQHYHZOCGACI-BBQAJUCSSA-N. The full InChI is InChI=1S/C27H31N5O7S/c33-25(28-15-24-29-18-8-4-5-9-19(18)30-24)14-23-26(34)31-20-12-16(10-11-22(20)39-23)13-21(27(35)36)32-40(37,38)17-6-2-1-3-7-17/h4-5,8-12,17,21,23,32H,1-3,6-7,13-15H2,(H,28,33)(H,29,30)(H,31,34)(H,35,36)/t21-,23?/m0/s1.
What are the key properties of (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid?
(2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid has a molecular weight of 569.64 g/mol, XLogP of 2.22, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid is sourced from PubChem (CID 20583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).