1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea

C33H44N4O7S2 — CID 54617482

About 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea

1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea (PubChem CID 54617482) has the molecular formula C33H44N4O7S2 and a molecular weight of 672.87 g/mol. Its IUPAC name is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
• PubChem CID: 54617482
• Molecular Formula: C33H44N4O7S2
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.27
• IUPAC Name: 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
• InChI: InChI=1S/C33H44N4O7S2/c1-23-20-37(24(2)22-38)32(39)28-19-27(35-33(40)34-26-12-6-5-7-13-26)15-16-29(28)44-25(3)11-8-9-17-43-30(23)21-36(4)46(41,42)31-14-10-18-45-31/h5-7,10,12-16,18-19,23-25,30,38H,8-9,11,17,20-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,30+/m1/s1
• InChIKey: UAPVNYAVVOPKKX-ZXPXOXBPSA-N
• XLogP: 5.51
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea (CID 54617482) is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea.

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

The canonical SMILES for 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea is C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1.

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

The InChIKey is UAPVNYAVVOPKKX-ZXPXOXBPSA-N. The full InChI is InChI=1S/C33H44N4O7S2/c1-23-20-37(24(2)22-38)32(39)28-19-27(35-33(40)34-26-12-6-5-7-13-26)15-16-29(28)44-25(3)11-8-9-17-43-30(23)21-36(4)46(41,42)31-14-10-18-45-31/h5-7,10,12-16,18-19,23-25,30,38H,8-9,11,17,20-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,30+/m1/s1.

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

1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea has a molecular weight of 672.87 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea is sourced from PubChem (CID 54617482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).