N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide

C27H31F3N8O5 — CID 44500657

IUPACN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N8O5/c1-16-11-38(17(2)14-39)25(41)21-10-20(32-24(40)13-37-15-31-34-35-37)8-9-22(21)43-23(16)12-36(3)26(42)33-19-6-4-18(5-7-19)27(28,29)30/h4-10,15-17,23,39H,11-14H2,1-3H3,(H,32,40)(H,33,42)/t16-,17+,23-/m1/s1
InChIKeyALNQJNFHRJKRLN-SAHWJRBASA-N
MW604.59 g/mol
LogP2.71
Rot. Bonds8

About N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide

N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide (PubChem CID 44500657) has the molecular formula C27H31F3N8O5 and a molecular weight of 604.59 g/mol. Its IUPAC name is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide
PubChem CID44500657
Molecular FormulaC27H31F3N8O5
Molecular Weight604.59 g/mol
Exact Mass604.24
IUPAC NameN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N8O5/c1-16-11-38(17(2)14-39)25(41)21-10-20(32-24(40)13-37-15-31-34-35-37)8-9-22(21)43-23(16)12-36(3)26(42)33-19-6-4-18(5-7-19)27(28,29)30/h4-10,15-17,23,39H,11-14H2,1-3H3,(H,32,40)(H,33,42)/t16-,17+,23-/m1/s1
InChIKeyALNQJNFHRJKRLN-SAHWJRBASA-N
XLogP2.71
TPSA154.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide with MolForge

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Related Compounds

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
1-[[(2R,3S)-8-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44500435
1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44500627
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'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506201
4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
CID 44618943
4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
CID 54616465
4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
CID 54616463
4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
CID 54616466
4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
CID 44619660
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
3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 54613979

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide (CID 44500657) is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-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-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is ALNQJNFHRJKRLN-SAHWJRBASA-N. The full InChI is InChI=1S/C27H31F3N8O5/c1-16-11-38(17(2)14-39)25(41)21-10-20(32-24(40)13-37-15-31-34-35-37)8-9-22(21)43-23(16)12-36(3)26(42)33-19-6-4-18(5-7-19)27(28,29)30/h4-10,15-17,23,39H,11-14H2,1-3H3,(H,32,40)(H,33,42)/t16-,17+,23-/m1/s1.
What are the key properties of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide?
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 604.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 44500657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).