N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide

C27H35N7O6S — CID 44503740

IUPACN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C27H35N7O6S/c1-18-5-8-23(9-6-18)41(38,39)32(4)14-25-19(2)13-34(20(3)16-35)27(37)12-21-11-22(7-10-24(21)40-25)29-26(36)15-33-17-28-30-31-33/h5-11,17,19-20,25,35H,12-16H2,1-4H3,(H,29,36)/t19-,20+,25-/m1/s1
InChIKeyLSVWAJWVRLHOID-OHUGHZGNSA-N
MW585.69 g/mol
LogP1.09
Rot. Bonds9

About N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide

N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide (PubChem CID 44503740) has the molecular formula C27H35N7O6S and a molecular weight of 585.69 g/mol. Its IUPAC name is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
PubChem CID44503740
Molecular FormulaC27H35N7O6S
Molecular Weight585.69 g/mol
Exact Mass585.24
IUPAC NameN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C27H35N7O6S/c1-18-5-8-23(9-6-18)41(38,39)32(4)14-25-19(2)13-34(20(3)16-35)27(37)12-21-11-22(7-10-24(21)40-25)29-26(36)15-33-17-28-30-31-33/h5-11,17,19-20,25,35H,12-16H2,1-4H3,(H,29,36)/t19-,20+,25-/m1/s1
InChIKeyLSVWAJWVRLHOID-OHUGHZGNSA-N
XLogP1.09
TPSA159.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide with MolForge

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Related Compounds

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44501303
N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44501255
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44504419
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44619487
1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea
CID 44618208
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44616940
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44500240
1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44500967
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide
CID 44503772
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide
CID 44503174
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44501185
N-[(2R,3R)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 134830021

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide (CID 44503740) is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide is Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is LSVWAJWVRLHOID-OHUGHZGNSA-N. The full InChI is InChI=1S/C27H35N7O6S/c1-18-5-8-23(9-6-18)41(38,39)32(4)14-25-19(2)13-34(20(3)16-35)27(37)12-21-11-22(7-10-24(21)40-25)29-26(36)15-33-17-28-30-31-33/h5-11,17,19-20,25,35H,12-16H2,1-4H3,(H,29,36)/t19-,20+,25-/m1/s1.
What are the key properties of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide?
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 585.69 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 44503740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).