1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

C37H51N5O6 — CID 44617649

About 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 44617649) has the molecular formula C37H51N5O6 and a molecular weight of 661.84 g/mol. Its IUPAC name is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• PubChem CID: 44617649
• Molecular Formula: C37H51N5O6
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.38
• IUPAC Name: 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C37H51N5O6/c1-24(2)38-36(45)39-29-17-18-33-31(20-29)35(44)42(26(4)23-43)21-25(3)34(47-19-10-9-12-27(5)48-33)22-41(6)37(46)40-32-16-11-14-28-13-7-8-15-30(28)32/h7-8,11,13-18,20,24-27,34,43H,9-10,12,19,21-23H2,1-6H3,(H,40,46)(H2,38,39,45)/t25-,26+,27-,34-/m1/s1
• InChIKey: ZIRDADISHKEQPA-GMERYBDXSA-N
• XLogP: 6.33
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?

The IUPAC name of 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (CID 44617649) is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc3ccccc13)OCCCC[C@@H](C)O2.

What is the InChIKey of 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?

The InChIKey is ZIRDADISHKEQPA-GMERYBDXSA-N. The full InChI is InChI=1S/C37H51N5O6/c1-24(2)38-36(45)39-29-17-18-33-31(20-29)35(44)42(26(4)23-43)21-25(3)34(47-19-10-9-12-27(5)48-33)22-41(6)37(46)40-32-16-11-14-28-13-7-8-15-30(28)32/h7-8,11,13-18,20,24-27,34,43H,9-10,12,19,21-23H2,1-6H3,(H,40,46)(H2,38,39,45)/t25-,26+,27-,34-/m1/s1.

What are the key properties of 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?

1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 661.84 g/mol, XLogP of 6.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 44617649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).