1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

C37H55N5O7 — CID 44501768

About 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 44501768) has the molecular formula C37H55N5O7 and a molecular weight of 681.88 g/mol. Its IUPAC name is 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 44501768
• Molecular Formula: C37H55N5O7
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.41
• IUPAC Name: 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C37H55N5O7/c1-25-22-42(26(2)24-43)35(44)32-21-30(39-36(45)38-28-12-7-6-8-13-28)16-19-33(32)49-27(3)11-9-10-20-48-34(25)23-41(4)37(46)40-29-14-17-31(47-5)18-15-29/h14-19,21,25-28,34,43H,6-13,20,22-24H2,1-5H3,(H,40,46)(H2,38,39,45)/t25-,26+,27+,34+/m0/s1
• InChIKey: TVJSSHVGHHOFKO-GLBCCIBASA-N
• XLogP: 6.11
• TPSA: 141.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 44501768) is 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

The InChIKey is TVJSSHVGHHOFKO-GLBCCIBASA-N. The full InChI is InChI=1S/C37H55N5O7/c1-25-22-42(26(2)24-43)35(44)32-21-30(39-36(45)38-28-12-7-6-8-13-28)16-19-33(32)49-27(3)11-9-10-20-48-34(25)23-41(4)37(46)40-29-14-17-31(47-5)18-15-29/h14-19,21,25-28,34,43H,6-13,20,22-24H2,1-5H3,(H,40,46)(H2,38,39,45)/t25-,26+,27+,34+/m0/s1.

What are the key properties of 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?

1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 681.88 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9S,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 44501768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).