(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C29H40N6O4 — CID 164604635

About (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604635) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604635
• Molecular Formula: C29H40N6O4
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.31
• IUPAC Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@@H]1CN(Cc2cnc[nH]2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C29H40N6O4/c1-19(39-14-20-8-6-5-7-9-20)24(26(37)30-4)33-25(36)23-13-34(12-21-11-31-18-32-21)15-29(23)16-35(17-29)27(38)22-10-28(22,2)3/h5-9,11,18-19,22-24H,10,12-17H2,1-4H3,(H,30,37)(H,31,32)(H,33,36)/t19-,22-,23+,24+/m1/s1
• InChIKey: KZVCUNGGGCHMHS-JFTIXFDTSA-N
• XLogP: 1.55
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604635) is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(Cc2cnc[nH]2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is KZVCUNGGGCHMHS-JFTIXFDTSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-19(39-14-20-8-6-5-7-9-20)24(26(37)30-4)33-25(36)23-13-34(12-21-11-31-18-32-21)15-29(23)16-35(17-29)27(38)22-10-28(22,2)3/h5-9,11,18-19,22-24H,10,12-17H2,1-4H3,(H,30,37)(H,31,32)(H,33,36)/t19-,22-,23+,24+/m1/s1.

What are the key properties of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1H-imidazol-5-ylmethyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).