N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide

C35H58N4O6 — CID 44501777

About N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide

N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide (PubChem CID 44501777) has the molecular formula C35H58N4O6 and a molecular weight of 630.87 g/mol. Its IUPAC name is N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide
• PubChem CID: 44501777
• Molecular Formula: C35H58N4O6
• Molecular Weight: 630.87 g/mol
• Exact Mass: 630.44
• IUPAC Name: N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide
• 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)C3CCCCC3)ccc2O1
• InChI: InChI=1S/C35H58N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h17-18,21,25-28,32,40H,7-16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27+,32+/m0/s1
• InChIKey: UDTVQUHOSISPEP-MYECLKKLSA-N
• XLogP: 4.80
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.87
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide (CID 44501777) is N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide 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)C3CCCCC3)ccc2O1.

What is the InChIKey of N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide?

The InChIKey is UDTVQUHOSISPEP-MYECLKKLSA-N. The full InChI is InChI=1S/C35H58N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h17-18,21,25-28,32,40H,7-16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27+,32+/m0/s1.

What are the key properties of N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide?

N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide has a molecular weight of 630.87 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9S,10S)-9-[[4-(dimethylamino)butanoyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide is sourced from PubChem (CID 44501777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).