4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

C32H38N4O7 — CID 44500115

IUPAC4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESCOc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1
InChIInChI=1S/C32H38N4O7/c1-20-16-36(21(2)19-37)30(38)26-6-5-7-27(34-32(41)33-24-12-14-25(42-4)15-13-24)29(26)43-28(20)18-35(3)17-22-8-10-23(11-9-22)31(39)40/h5-15,20-21,28,37H,16-19H2,1-4H3,(H,39,40)(H2,33,34,41)/t20-,21+,28-/m1/s1
InChIKeyPZQBPEIDFVYGRO-PHVLTXCSSA-N
MW590.68 g/mol
LogP4.39
Rot. Bonds10

About 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44500115) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID44500115
Molecular FormulaC32H38N4O7
Molecular Weight590.68 g/mol
Exact Mass590.27
IUPAC Name4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESCOc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1
InChIInChI=1S/C32H38N4O7/c1-20-16-36(21(2)19-37)30(38)26-6-5-7-27(34-32(41)33-24-12-14-25(42-4)15-13-24)29(26)43-28(20)18-35(3)17-22-8-10-23(11-9-22)31(39)40/h5-15,20-21,28,37H,16-19H2,1-4H3,(H,39,40)(H2,33,34,41)/t20-,21+,28-/m1/s1
InChIKeyPZQBPEIDFVYGRO-PHVLTXCSSA-N
XLogP4.39
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507120
1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea
CID 44500454
N-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123360173
N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 134829944
4-[[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 54616141
4-[[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 54616144
N-[(2S,3R)-2-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-(4-fluorophenyl)acetamide
CID 118885183
1-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 75250387
N-[(2S,3R)-2-[[(4-anilinophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885147
1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea
CID 54616297
1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-naphthalen-1-ylurea
CID 44618625
1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea
CID 44617993

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 44500115) is 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1.
What is the InChIKey of 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is PZQBPEIDFVYGRO-PHVLTXCSSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-20-16-36(21(2)19-37)30(38)26-6-5-7-27(34-32(41)33-24-12-14-25(42-4)15-13-24)29(26)43-28(20)18-35(3)17-22-8-10-23(11-9-22)31(39)40/h5-15,20-21,28,37H,16-19H2,1-4H3,(H,39,40)(H2,33,34,41)/t20-,21+,28-/m1/s1.
What are the key properties of 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 590.68 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44500115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).