N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide

C29H38ClN3O6S — CID 56832494

IUPACN-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-8-5-4-6-9-21)12-13-26(25)39-27(19)17-32(3)40(37,38)24-11-7-10-22(30)14-24/h7,10-15,19-21,27,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1
InChIKeyLFAAAGOOMGHFSS-DVHCVUMVSA-N
MW592.16 g/mol
LogP4.40
Rot. Bonds8

About N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide

N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide (PubChem CID 56832494) has the molecular formula C29H38ClN3O6S and a molecular weight of 592.16 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
PubChem CID56832494
Molecular FormulaC29H38ClN3O6S
Molecular Weight592.16 g/mol
Exact Mass591.22
IUPAC NameN-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-8-5-4-6-9-21)12-13-26(25)39-27(19)17-32(3)40(37,38)24-11-7-10-22(30)14-24/h7,10-15,19-21,27,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1
InChIKeyLFAAAGOOMGHFSS-DVHCVUMVSA-N
XLogP4.40
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.16
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide (CID 56832494) is N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide?
The InChIKey is LFAAAGOOMGHFSS-DVHCVUMVSA-N. The full InChI is InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-8-5-4-6-9-21)12-13-26(25)39-27(19)17-32(3)40(37,38)24-11-7-10-22(30)14-24/h7,10-15,19-21,27,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1.
What are the key properties of N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide?
N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide has a molecular weight of 592.16 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[[(3-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide is sourced from PubChem (CID 56832494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).