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

C36H54N4O6 — CID 44617263

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

4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (PubChem CID 44617263) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• PubChem CID: 44617263
• Molecular Formula: C36H54N4O6
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.40
• IUPAC Name: 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• SMILES: C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1
• InChI: InChI=1S/C36H54N4O6/c1-26-23-40(27(2)25-41)36(44)31-22-30(37-34(42)16-12-19-38(4)5)17-18-32(31)46-28(3)13-10-11-20-45-33(26)24-39(6)35(43)21-29-14-8-7-9-15-29/h7-9,14-15,17-18,22,26-28,33,41H,10-13,16,19-21,23-25H2,1-6H3,(H,37,42)/t26-,27-,28-,33+/m0/s1
• InChIKey: XICUOJHEDQQMQL-ZPBGSLHZSA-N
• XLogP: 4.46
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CID 44617263) is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide.

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

The canonical SMILES for 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1.

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

The InChIKey is XICUOJHEDQQMQL-ZPBGSLHZSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-26-23-40(27(2)25-41)36(44)31-22-30(37-34(42)16-12-19-38(4)5)17-18-32(31)46-28(3)13-10-11-20-45-33(26)24-39(6)35(43)21-29-14-8-7-9-15-29/h7-9,14-15,17-18,22,26-28,33,41H,10-13,16,19-21,23-25H2,1-6H3,(H,37,42)/t26-,27-,28-,33+/m0/s1.

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

4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide has a molecular weight of 638.85 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is sourced from PubChem (CID 44617263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).