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

C36H53N5O6 — CID 54617297

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

1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 54617297) has the molecular formula C36H53N5O6 and a molecular weight of 651.85 g/mol. Its IUPAC name is 1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea
• PubChem CID: 54617297
• Molecular Formula: C36H53N5O6
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.40
• IUPAC Name: 1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea
• SMILES: C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1
• InChI: InChI=1S/C36H53N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,42H,5,7-8,11-15,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26-,27-,33-/m0/s1
• InChIKey: HNEOWRVDMKXVLI-KIAQLKRMSA-N
• XLogP: 6.10
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea (CID 54617297) is 1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea.

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

The canonical SMILES for 1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea is C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1.

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

The InChIKey is HNEOWRVDMKXVLI-KIAQLKRMSA-N. The full InChI is InChI=1S/C36H53N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,42H,5,7-8,11-15,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26-,27-,33-/m0/s1.

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

1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 651.85 g/mol, XLogP of 6.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9R,10S)-16-(cyclohexylcarbamoylamino)-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-9-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 54617297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).