N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide

C36H53N5O8 — CID 44618259

About N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide

N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide (PubChem CID 44618259) has the molecular formula C36H53N5O8 and a molecular weight of 683.85 g/mol. Its IUPAC name is N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide
• PubChem CID: 44618259
• Molecular Formula: C36H53N5O8
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.39
• IUPAC Name: N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1
• InChI: InChI=1S/C36H53N5O8/c1-24-20-41(25(2)22-42)35(44)29-18-27(37-36(45)38-28-13-15-31-32(19-28)48-23-47-31)12-14-30(29)49-26(3)10-7-8-17-46-33(24)21-40(6)34(43)11-9-16-39(4)5/h12-15,18-19,24-26,33,42H,7-11,16-17,20-23H2,1-6H3,(H2,37,38,45)/t24-,25+,26-,33-/m1/s1
• InChIKey: GUDRVYMVDJFNLW-WTRZPYMOSA-N
• XLogP: 4.66
• TPSA: 142.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide?

The IUPAC name of N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide (CID 44618259) is N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide.

What is the SMILES notation for N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide?

The canonical SMILES for N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide is C[C@@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1.

What is the InChIKey of N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide?

The InChIKey is GUDRVYMVDJFNLW-WTRZPYMOSA-N. The full InChI is InChI=1S/C36H53N5O8/c1-24-20-41(25(2)22-42)35(44)29-18-27(37-36(45)38-28-13-15-31-32(19-28)48-23-47-31)12-14-30(29)49-26(3)10-7-8-17-46-33(24)21-40(6)34(43)11-9-16-39(4)5/h12-15,18-19,24-26,33,42H,7-11,16-17,20-23H2,1-6H3,(H2,37,38,45)/t24-,25+,26-,33-/m1/s1.

What are the key properties of N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide?

N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide has a molecular weight of 683.85 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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]-4-(dimethylamino)-N-methylbutanamide is sourced from PubChem (CID 44618259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).