(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

C30H31N5O7S — CID 89035744

IUPAC(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
SMILESCc1cc(C)c(C)c(S(=O)(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(CC(=O)Nc2nc4ccccc4[nH]2)O3)C(=O)O)c1C
InChIInChI=1S/C30H31N5O7S/c1-15-11-16(2)18(4)27(17(15)3)43(40,41)35-23(29(38)39)13-19-9-10-24-22(12-19)31-28(37)25(42-24)14-26(36)34-30-32-20-7-5-6-8-21(20)33-30/h5-12,23,25,35H,13-14H2,1-4H3,(H,31,37)(H,38,39)(H2,32,33,34,36)/t23-,25?/m0/s1
InChIKeyYWBOWFKWLIWJAG-LFQPHHBNSA-N
MW605.67 g/mol
LogP3.50
Rot. Bonds9

About (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

(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 (PubChem CID 89035744) has the molecular formula C30H31N5O7S and a molecular weight of 605.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89035744
Molecular FormulaC30H31N5O7S
Molecular Weight605.67 g/mol
Exact Mass605.19
IUPAC Name(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
SMILESCc1cc(C)c(C)c(S(=O)(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(CC(=O)Nc2nc4ccccc4[nH]2)O3)C(=O)O)c1C
InChIInChI=1S/C30H31N5O7S/c1-15-11-16(2)18(4)27(17(15)3)43(40,41)35-23(29(38)39)13-19-9-10-24-22(12-19)31-28(37)25(42-24)14-26(36)34-30-32-20-7-5-6-8-21(20)33-30/h5-12,23,25,35H,13-14H2,1-4H3,(H,31,37)(H,38,39)(H2,32,33,34,36)/t23-,25?/m0/s1
InChIKeyYWBOWFKWLIWJAG-LFQPHHBNSA-N
XLogP3.50
TPSA179.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 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-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid
CID 59061886
benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate
CID 70069658
(2S)-3-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(cyclohexylsulfonylamino)propanoic acid
CID 20583045
(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
(2S)-2-(benzenesulfonamido)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 20583017
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
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
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 59876643
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70009459
ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
CID 69144193
(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70097707

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)C(CC(=O)Nc2nc4ccccc4[nH]2)O3)C(=O)O)c1C.
What is the InChIKey of (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?
The InChIKey is YWBOWFKWLIWJAG-LFQPHHBNSA-N. The full InChI is InChI=1S/C30H31N5O7S/c1-15-11-16(2)18(4)27(17(15)3)43(40,41)35-23(29(38)39)13-19-9-10-24-22(12-19)31-28(37)25(42-24)14-26(36)34-30-32-20-7-5-6-8-21(20)33-30/h5-12,23,25,35H,13-14H2,1-4H3,(H,31,37)(H,38,39)(H2,32,33,34,36)/t23-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.67 g/mol, XLogP of 3.50, 9 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-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 89035744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).