2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H35N5O2 — CID 72934711

About 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72934711) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72934711
• Molecular Formula: C21H35N5O2
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.28
• IUPAC Name: 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CN[C@@H](CC(C)C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1
• InChI: InChI=1S/C21H35N5O2/c1-16(2)12-18(22-3)20(28)25-10-7-21(8-11-25)6-4-19(27)26(14-21)9-5-17-13-23-15-24-17/h13,15-16,18,22H,4-12,14H2,1-3H3,(H,23,24)/t18-/m0/s1
• InChIKey: BTMBNWGJWYSORA-SFHVURJKSA-N
• XLogP: 1.82
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72934711) is 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one is CN[C@@H](CC(C)C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1.

What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is BTMBNWGJWYSORA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-16(2)12-18(22-3)20(28)25-10-7-21(8-11-25)6-4-19(27)26(14-21)9-5-17-13-23-15-24-17/h13,15-16,18,22H,4-12,14H2,1-3H3,(H,23,24)/t18-/m0/s1.

What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one?

2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 389.54 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72934711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).