N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide

C35H59N5O6 — CID 54616001

About N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide

N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide (PubChem CID 54616001) has the molecular formula C35H59N5O6 and a molecular weight of 645.89 g/mol. Its IUPAC name is N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide
• PubChem CID: 54616001
• Molecular Formula: C35H59N5O6
• Molecular Weight: 645.89 g/mol
• Exact Mass: 645.45
• IUPAC Name: N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C35H59N5O6/c1-25-22-40(26(2)24-41)34(43)30-21-29(36-33(42)16-12-19-38(4)5)17-18-31(30)46-27(3)13-10-11-20-45-32(25)23-39(6)35(44)37-28-14-8-7-9-15-28/h17-18,21,25-28,32,41H,7-16,19-20,22-24H2,1-6H3,(H,36,42)(H,37,44)/t25-,26+,27+,32-/m1/s1
• InChIKey: RSGTXUUXBZOFHH-JVPIYLDOSA-N
• XLogP: 4.74
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide (CID 54616001) is N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide.

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

The canonical SMILES for N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)NC1CCCCC1.

What is the InChIKey of N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide?

The InChIKey is RSGTXUUXBZOFHH-JVPIYLDOSA-N. The full InChI is InChI=1S/C35H59N5O6/c1-25-22-40(26(2)24-41)34(43)30-21-29(36-33(42)16-12-19-38(4)5)17-18-31(30)46-27(3)13-10-11-20-45-32(25)23-39(6)35(44)37-28-14-8-7-9-15-28/h17-18,21,25-28,32,41H,7-16,19-20,22-24H2,1-6H3,(H,36,42)(H,37,44)/t25-,26+,27+,32-/m1/s1.

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

N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide has a molecular weight of 645.89 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-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-16-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 54616001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).