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

C27H40N8O5 — CID 134830021

IUPACN-[(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
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1
InChIInChI=1S/C27H40N8O5/c1-18-13-35(19(2)16-36)26(38)12-20-11-22(29-25(37)15-34-17-28-31-32-34)9-10-23(20)40-24(18)14-33(3)27(39)30-21-7-5-4-6-8-21/h9-11,17-19,21,24,36H,4-8,12-16H2,1-3H3,(H,29,37)(H,30,39)/t18-,19+,24+/m1/s1
InChIKeyPLGOFHKSELBMPY-IMWIBFENSA-N
MW556.67 g/mol
LogP1.43
Rot. Bonds8

About 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

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 (PubChem CID 134830021) has the molecular formula C27H40N8O5 and a molecular weight of 556.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID134830021
Molecular FormulaC27H40N8O5
Molecular Weight556.67 g/mol
Exact Mass556.31
IUPAC NameN-[(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
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1
InChIInChI=1S/C27H40N8O5/c1-18-13-35(19(2)16-36)26(38)12-20-11-22(29-25(37)15-34-17-28-31-32-34)9-10-23(20)40-24(18)14-33(3)27(39)30-21-7-5-4-6-8-21/h9-11,17-19,21,24,36H,4-8,12-16H2,1-3H3,(H,29,37)(H,30,39)/t18-,19+,24+/m1/s1
InChIKeyPLGOFHKSELBMPY-IMWIBFENSA-N
XLogP1.43
TPSA154.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44503786
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44504186
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-[(2S,3S)-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]-4-(dimethylamino)butanamide
CID 54614043
N-[(2R,3R)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
CID 44500386
N-[(2R,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 44500717
4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[2-(tetrazol-1-yl)acetyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 44502512
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
N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 54614389
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44502005
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is PLGOFHKSELBMPY-IMWIBFENSA-N. The full InChI is InChI=1S/C27H40N8O5/c1-18-13-35(19(2)16-36)26(38)12-20-11-22(29-25(37)15-34-17-28-31-32-34)9-10-23(20)40-24(18)14-33(3)27(39)30-21-7-5-4-6-8-21/h9-11,17-19,21,24,36H,4-8,12-16H2,1-3H3,(H,29,37)(H,30,39)/t18-,19+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 556.67 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134830021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).