3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea

C39H50N6O7 — CID 44618492

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (PubChem CID 44618492) has the molecular formula C39H50N6O7 and a molecular weight of 714.86 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• PubChem CID: 44618492
• Molecular Formula: C39H50N6O7
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.37
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C39H50N6O7/c1-24-21-45(25(2)23-46)37(47)32-20-30(40-38(48)41-33-16-11-14-29-13-7-8-15-31(29)33)17-18-34(32)51-26(3)12-9-10-19-50-35(24)22-44(6)39(49)42-36-27(4)43-52-28(36)5/h7-8,11,13-18,20,24-26,35,46H,9-10,12,19,21-23H2,1-6H3,(H,42,49)(H2,40,41,48)/t24-,25-,26+,35-/m0/s1
• InChIKey: STIWVRFZUCDDHN-UBGOJMQMSA-N
• XLogP: 7.05
• TPSA: 158.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (CID 44618492) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

The InChIKey is STIWVRFZUCDDHN-UBGOJMQMSA-N. The full InChI is InChI=1S/C39H50N6O7/c1-24-21-45(25(2)23-46)37(47)32-20-30(40-38(48)41-33-16-11-14-29-13-7-8-15-31(29)33)17-18-34(32)51-26(3)12-9-10-19-50-35(24)22-44(6)39(49)42-36-27(4)43-52-28(36)5/h7-8,11,13-18,20,24-26,35,46H,9-10,12,19,21-23H2,1-6H3,(H,42,49)(H2,40,41,48)/t24-,25-,26+,35-/m0/s1.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea has a molecular weight of 714.86 g/mol, XLogP of 7.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is sourced from PubChem (CID 44618492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).