1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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

C37H49N5O7 — CID 44617778

About 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 44617778) has the molecular formula C37H49N5O7 and a molecular weight of 675.83 g/mol. Its IUPAC name is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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: 44617778
• Molecular Formula: C37H49N5O7
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.36
• IUPAC Name: 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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: COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C37H49N5O7/c1-25-22-42(26(2)24-43)35(44)32-21-30(39-36(45)38-29-14-17-31(47-5)18-15-29)16-19-33(32)49-27(3)11-9-10-20-48-34(25)23-41(4)37(46)40-28-12-7-6-8-13-28/h6-8,12-19,21,25-27,34,43H,9-11,20,22-24H2,1-5H3,(H,40,46)(H2,38,39,45)/t25-,26-,27-,34+/m0/s1
• InChIKey: ATBJYEXBYJSSEU-CBUCOWSNSA-N
• XLogP: 6.30
• 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	675.83
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 44617778) is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 ATBJYEXBYJSSEU-CBUCOWSNSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-25-22-42(26(2)24-43)35(44)32-21-30(39-36(45)38-29-14-17-31(47-5)18-15-29)16-19-33(32)49-27(3)11-9-10-20-48-34(25)23-41(4)37(46)40-28-12-7-6-8-13-28/h6-8,12-19,21,25-27,34,43H,9-11,20,22-24H2,1-5H3,(H,40,46)(H2,38,39,45)/t25-,26-,27-,34+/m0/s1.

What are the key properties of 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 675.83 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-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 44617778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).