N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide

C37H52N4O8 — CID 54615953

About N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide

N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide (PubChem CID 54615953) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide
• PubChem CID: 54615953
• Molecular Formula: C37H52N4O8
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.38
• IUPAC Name: N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide
• SMILES: C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1
• InChI: InChI=1S/C37H52N4O8/c1-24-20-41(25(2)22-42)36(44)30-18-28(38-35(43)27-11-6-5-7-12-27)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-40(4)37(45)39-29-14-16-32-33(19-29)48-23-47-32/h13-16,18-19,24-27,34,42H,5-12,17,20-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25-,26-,34-/m0/s1
• InChIKey: ZXBXKIUDJVVQDV-GAQVVXLESA-N
• XLogP: 5.89
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide?

The IUPAC name of N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide (CID 54615953) is N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide.

What is the SMILES notation for N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide?

The canonical SMILES for N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide is C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1.

What is the InChIKey of N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide?

The InChIKey is ZXBXKIUDJVVQDV-GAQVVXLESA-N. The full InChI is InChI=1S/C37H52N4O8/c1-24-20-41(25(2)22-42)36(44)30-18-28(38-35(43)27-11-6-5-7-12-27)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-40(4)37(45)39-29-14-16-32-33(19-29)48-23-47-32/h13-16,18-19,24-27,34,42H,5-12,17,20-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25-,26-,34-/m0/s1.

What are the key properties of N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide?

N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide has a molecular weight of 680.84 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(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]cyclohexanecarboxamide is sourced from PubChem (CID 54615953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).