1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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

C36H54N4O5 — CID 44504283

About 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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

1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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 (PubChem CID 44504283) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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.

Molecular Properties

• Compound Name: 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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
• PubChem CID: 44504283
• Molecular Formula: C36H54N4O5
• Molecular Weight: 622.85 g/mol
• Exact Mass: 622.41
• IUPAC Name: 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
• InChI: InChI=1S/C36H54N4O5/c1-26-22-40(27(2)25-41)35(42)32-21-31(38-36(43)37-30-16-9-6-10-17-30)18-19-33(32)45-28(3)13-11-12-20-44-34(26)24-39(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,41H,5,7-8,11-15,20,22-25H2,1-4H3,(H2,37,38,43)/t26-,27+,28+,34+/m0/s1
• InChIKey: UPYOMULBLKVBBL-MRHQGJBWSA-N
• XLogP: 6.64
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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?

The IUPAC name of 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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 44504283) is 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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.

What is the SMILES notation for 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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?

The canonical SMILES for 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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 is C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1.

What is the InChIKey of 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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?

The InChIKey is UPYOMULBLKVBBL-MRHQGJBWSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-26-22-40(27(2)25-41)35(42)32-21-31(38-36(43)37-30-16-9-6-10-17-30)18-19-33(32)45-28(3)13-11-12-20-44-34(26)24-39(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,41H,5,7-8,11-15,20,22-25H2,1-4H3,(H2,37,38,43)/t26-,27+,28+,34+/m0/s1.

What are the key properties of 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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?

1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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 has a molecular weight of 622.85 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]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 is sourced from PubChem (CID 44504283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).