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

C33H53N5O8S — CID 44617495

About 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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 44617495) has the molecular formula C33H53N5O8S and a molecular weight of 679.88 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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: 44617495
• Molecular Formula: C33H53N5O8S
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.36
• IUPAC Name: 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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: Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C33H53N5O8S/c1-22-19-38(23(2)21-39)33(41)28-18-27(35-47(42,43)32-25(4)34-46-26(32)5)14-15-29(28)45-24(3)12-9-10-17-44-30(22)20-37(8)31(40)13-11-16-36(6)7/h14-15,18,22-24,30,35,39H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24+,30-/m0/s1
• InChIKey: VOYATFCMYDWNHO-YTNVWYNJSA-N
• XLogP: 3.69
• TPSA: 154.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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 44617495) is 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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 Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)O2.

What is the InChIKey of 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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 VOYATFCMYDWNHO-YTNVWYNJSA-N. The full InChI is InChI=1S/C33H53N5O8S/c1-22-19-38(23(2)21-39)33(41)28-18-27(35-47(42,43)32-25(4)34-46-26(32)5)14-15-29(28)45-24(3)12-9-10-17-44-30(22)20-37(8)31(40)13-11-16-36(6)7/h14-15,18,22-24,30,35,39H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24+,30-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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 679.88 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-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 44617495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).