N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

C22H32N4O8S2 — CID 54631213

IUPACN-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C22H32N4O8S2/c1-13-10-26(14(2)12-27)22(28)18-9-17(24-35(6,29)30)7-8-19(18)33-20(13)11-25(5)36(31,32)21-15(3)23-34-16(21)4/h7-9,13-14,20,24,27H,10-12H2,1-6H3/t13-,14+,20-/m1/s1
InChIKeyLVHXMEDCAVPTDS-LAPQFRIASA-N
MW544.65 g/mol
LogP1.20
Rot. Bonds8

About N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 54631213) has the molecular formula C22H32N4O8S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
PubChem CID54631213
Molecular FormulaC22H32N4O8S2
Molecular Weight544.65 g/mol
Exact Mass544.17
IUPAC NameN-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C22H32N4O8S2/c1-13-10-26(14(2)12-27)22(28)18-9-17(24-35(6,29)30)7-8-19(18)33-20(13)11-25(5)36(31,32)21-15(3)23-34-16(21)4/h7-9,13-14,20,24,27H,10-12H2,1-6H3/t13-,14+,20-/m1/s1
InChIKeyLVHXMEDCAVPTDS-LAPQFRIASA-N
XLogP1.20
TPSA159.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide
CID 71760658
N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 54617709
N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 44618379
N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 44619135
N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 54617728
N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 54616016
N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44617196
N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 54617623
N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44619060
N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 44504752
N-[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 44619222
1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
CID 44618717

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 54631213) is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(C)(=O)=O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is LVHXMEDCAVPTDS-LAPQFRIASA-N. The full InChI is InChI=1S/C22H32N4O8S2/c1-13-10-26(14(2)12-27)22(28)18-9-17(24-35(6,29)30)7-8-19(18)33-20(13)11-25(5)36(31,32)21-15(3)23-34-16(21)4/h7-9,13-14,20,24,27H,10-12H2,1-6H3/t13-,14+,20-/m1/s1.
What are the key properties of N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 544.65 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 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]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 54631213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).