1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea

C34H46N4O8S2 — CID 54615978

About 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea

1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea (PubChem CID 54615978) has the molecular formula C34H46N4O8S2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea
• PubChem CID: 54615978
• Molecular Formula: C34H46N4O8S2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.28
• IUPAC Name: 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C34H46N4O8S2/c1-23-20-38(24(2)22-39)33(40)29-19-27(36-34(41)35-26-11-14-28(44-5)15-12-26)13-16-30(29)46-25(3)9-6-7-17-45-31(23)21-37(4)48(42,43)32-10-8-18-47-32/h8,10-16,18-19,23-25,31,39H,6-7,9,17,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,31-/m0/s1
• InChIKey: CQUOUXJSSHJUPD-OSYMNAPVSA-N
• XLogP: 5.52
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea?

The IUPAC name of 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea (CID 54615978) is 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea?

The InChIKey is CQUOUXJSSHJUPD-OSYMNAPVSA-N. The full InChI is InChI=1S/C34H46N4O8S2/c1-23-20-38(24(2)22-39)33(40)29-19-27(36-34(41)35-26-11-14-28(44-5)15-12-26)13-16-30(29)46-25(3)9-6-7-17-45-31(23)21-37(4)48(42,43)32-10-8-18-47-32/h8,10-16,18-19,23-25,31,39H,6-7,9,17,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,31-/m0/s1.

What are the key properties of 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea?

1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea has a molecular weight of 702.90 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea is sourced from PubChem (CID 54615978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).