4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide

C35H54N4O8S — CID 54615247

About 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide

4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (PubChem CID 54615247) has the molecular formula C35H54N4O8S and a molecular weight of 690.90 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• PubChem CID: 54615247
• Molecular Formula: C35H54N4O8S
• Molecular Weight: 690.90 g/mol
• Exact Mass: 690.37
• IUPAC Name: 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C35H54N4O8S/c1-25-22-39(26(2)24-40)35(42)31-21-28(36-48(43,44)30-16-14-29(45-7)15-17-30)13-18-32(31)47-27(3)11-8-9-20-46-33(25)23-38(6)34(41)12-10-19-37(4)5/h13-18,21,25-27,33,36,40H,8-12,19-20,22-24H2,1-7H3/t25-,26+,27+,33-/m1/s1
• InChIKey: QCLYTDNFGCCWFB-HYHRRZRMSA-N
• XLogP: 4.09
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.90
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

The IUPAC name of 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (CID 54615247) is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide.

What is the SMILES notation for 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

The canonical SMILES for 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

The InChIKey is QCLYTDNFGCCWFB-HYHRRZRMSA-N. The full InChI is InChI=1S/C35H54N4O8S/c1-25-22-39(26(2)24-40)35(42)31-21-28(36-48(43,44)30-16-14-29(45-7)15-17-30)13-18-32(31)47-27(3)11-8-9-20-46-33(25)23-38(6)34(41)12-10-19-37(4)5/h13-18,21,25-27,33,36,40H,8-12,19-20,22-24H2,1-7H3/t25-,26+,27+,33-/m1/s1.

What are the key properties of 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide has a molecular weight of 690.90 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is sourced from PubChem (CID 54615247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).