N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride

C30H47ClN4O4 — CID 69412312

IUPACN-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(NC(=O)C(C)C)cc1)CC2.Cl
InChIInChI=1S/C30H46N4O4.ClH/c1-4-5-17-34-27(36)25(20-29(38)13-7-6-8-14-29)32-28(37)30(34)15-18-33(19-16-30)21-23-9-11-24(12-10-23)31-26(35)22(2)3;/h9-12,22,25,38H,4-8,13-21H2,1-3H3,(H,31,35)(H,32,37);1H/t25-;/m1./s1
InChIKeyZGWXXKDHGMTHRZ-VQIWEWKSSA-N
MW563.18 g/mol
LogP4.25
Rot. Bonds9

About N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride

N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride (PubChem CID 69412312) has the molecular formula C30H47ClN4O4 and a molecular weight of 563.18 g/mol. Its IUPAC name is N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride
PubChem CID69412312
Molecular FormulaC30H47ClN4O4
Molecular Weight563.18 g/mol
Exact Mass562.33
IUPAC NameN-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(NC(=O)C(C)C)cc1)CC2.Cl
InChIInChI=1S/C30H46N4O4.ClH/c1-4-5-17-34-27(36)25(20-29(38)13-7-6-8-14-29)32-28(37)30(34)15-18-33(19-16-30)21-23-9-11-24(12-10-23)31-26(35)22(2)3;/h9-12,22,25,38H,4-8,13-21H2,1-3H3,(H,31,35)(H,32,37);1H/t25-;/m1./s1
InChIKeyZGWXXKDHGMTHRZ-VQIWEWKSSA-N
XLogP4.25
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.18
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride?
The IUPAC name of N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride (CID 69412312) is N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(NC(=O)C(C)C)cc1)CC2.Cl.
What is the InChIKey of N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride?
The InChIKey is ZGWXXKDHGMTHRZ-VQIWEWKSSA-N. The full InChI is InChI=1S/C30H46N4O4.ClH/c1-4-5-17-34-27(36)25(20-29(38)13-7-6-8-14-29)32-28(37)30(34)15-18-33(19-16-30)21-23-9-11-24(12-10-23)31-26(35)22(2)3;/h9-12,22,25,38H,4-8,13-21H2,1-3H3,(H,31,35)(H,32,37);1H/t25-;/m1./s1.
What are the key properties of N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride?
N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride has a molecular weight of 563.18 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 69412312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).