2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid

C36H53N7O2 — CID 68953348

IUPAC2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C36H53N7O2/c1-2-32(35(44)45)43(26-30(22-33-37-15-16-38-33)23-34-39-17-18-40-34)25-29-10-8-28(9-11-29)24-41-19-12-36(27-41)13-20-42(21-14-36)31-6-4-3-5-7-31/h8-11,15-18,30-32H,2-7,12-14,19-27H2,1H3,(H,37,38)(H,39,40)(H,44,45)
InChIKeyBYPFMMSACRLRHN-UHFFFAOYSA-N
MW615.87 g/mol
LogP5.52
Rot. Bonds14

About 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid

2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid (PubChem CID 68953348) has the molecular formula C36H53N7O2 and a molecular weight of 615.87 g/mol. Its IUPAC name is 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid
PubChem CID68953348
Molecular FormulaC36H53N7O2
Molecular Weight615.87 g/mol
Exact Mass615.43
IUPAC Name2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C36H53N7O2/c1-2-32(35(44)45)43(26-30(22-33-37-15-16-38-33)23-34-39-17-18-40-34)25-29-10-8-28(9-11-29)24-41-19-12-36(27-41)13-20-42(21-14-36)31-6-4-3-5-7-31/h8-11,15-18,30-32H,2-7,12-14,19-27H2,1H3,(H,37,38)(H,39,40)(H,44,45)
InChIKeyBYPFMMSACRLRHN-UHFFFAOYSA-N
XLogP5.52
TPSA104.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.87
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid?
The IUPAC name of 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid (CID 68953348) is 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid is CCC(C(=O)O)N(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid?
The InChIKey is BYPFMMSACRLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O2/c1-2-32(35(44)45)43(26-30(22-33-37-15-16-38-33)23-34-39-17-18-40-34)25-29-10-8-28(9-11-29)24-41-19-12-36(27-41)13-20-42(21-14-36)31-6-4-3-5-7-31/h8-11,15-18,30-32H,2-7,12-14,19-27H2,1H3,(H,37,38)(H,39,40)(H,44,45).
What are the key properties of 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid?
2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid has a molecular weight of 615.87 g/mol, XLogP of 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-[3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propyl]amino]butanoic acid is sourced from PubChem (CID 68953348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).