1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea

C40H56N4O5 — CID 54616375

About 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea

1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea (PubChem CID 54616375) has the molecular formula C40H56N4O5 and a molecular weight of 672.91 g/mol. Its IUPAC name is 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea
• PubChem CID: 54616375
• Molecular Formula: C40H56N4O5
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.43
• IUPAC Name: 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea
• SMILES: C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1
• InChI: InChI=1S/C40H56N4O5/c1-28-24-44(29(2)27-45)39(46)35-23-33(41-40(47)42-36-19-12-17-32-16-8-9-18-34(32)36)20-21-37(35)49-30(3)13-10-11-22-48-38(28)26-43(4)25-31-14-6-5-7-15-31/h8-9,12,16-21,23,28-31,38,45H,5-7,10-11,13-15,22,24-27H2,1-4H3,(H2,41,42,47)/t28-,29-,30-,38-/m0/s1
• InChIKey: DTGXRBNGNVLSQA-ANADJXLMSA-N
• XLogP: 7.79
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea?

The IUPAC name of 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea (CID 54616375) is 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea.

What is the SMILES notation for 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea?

The canonical SMILES for 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea is C[C@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1.

What is the InChIKey of 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea?

The InChIKey is DTGXRBNGNVLSQA-ANADJXLMSA-N. The full InChI is InChI=1S/C40H56N4O5/c1-28-24-44(29(2)27-45)39(46)35-23-33(41-40(47)42-36-19-12-17-32-16-8-9-18-34(32)36)20-21-37(35)49-30(3)13-10-11-22-48-38(28)26-43(4)25-31-14-6-5-7-15-31/h8-9,12,16-21,23,28-31,38,45H,5-7,10-11,13-15,22,24-27H2,1-4H3,(H2,41,42,47)/t28-,29-,30-,38-/m0/s1.

What are the key properties of 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea?

1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea has a molecular weight of 672.91 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(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-naphthalen-1-ylurea is sourced from PubChem (CID 54616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).