4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide

C35H48N4O6 — CID 69495203

About 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide

4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide (PubChem CID 69495203) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide
• PubChem CID: 69495203
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide
• SMILES: CCCCN1C(=O)[C@@H](C(O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Cc3ccc(C(=O)NC)cc3OC)cc1)CC2
• InChI: InChI=1S/C35H48N4O6/c1-4-5-16-39-33(42)30(31(40)26-12-19-45-20-13-26)37-34(43)35(39)14-17-38(18-15-35)23-25-8-6-24(7-9-25)21-27-10-11-28(32(41)36-2)22-29(27)44-3/h6-11,22,26,30-31,40H,4-5,12-21,23H2,1-3H3,(H,36,41)(H,37,43)/t30-,31?/m1/s1
• InChIKey: GOYGYMQMXMFJKH-PBBFAOSKSA-N
• XLogP: 2.89
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide (CID 69495203) is 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide is CCCCN1C(=O)[C@@H](C(O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Cc3ccc(C(=O)NC)cc3OC)cc1)CC2.

What is the InChIKey of 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide?

The InChIKey is GOYGYMQMXMFJKH-PBBFAOSKSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-4-5-16-39-33(42)30(31(40)26-12-19-45-20-13-26)37-34(43)35(39)14-17-38(18-15-35)23-25-8-6-24(7-9-25)21-27-10-11-28(32(41)36-2)22-29(27)44-3/h6-11,22,26,30-31,40H,4-5,12-21,23H2,1-3H3,(H,36,41)(H,37,43)/t30-,31?/m1/s1.

What are the key properties of 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide?

4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide has a molecular weight of 620.79 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 69495203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).