(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C30H37N5O5S — CID 164604678

About (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604678) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604678
• Molecular Formula: C30H37N5O5S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.25
• IUPAC Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C1(OCc2ccccc2)CC1
• InChI: InChI=1S/C30H37N5O5S/c1-28(2)11-20(28)26(38)35-16-29(17-35)15-34(27(39)22-12-32-18-41-22)13-21(29)24(36)33-23(25(37)31-3)30(9-10-30)40-14-19-7-5-4-6-8-19/h4-8,12,18,20-21,23H,9-11,13-17H2,1-3H3,(H,31,37)(H,33,36)/t20-,21+,23-/m1/s1
• InChIKey: PGYMNVPCWSDCGQ-FUPPJEDESA-N
• XLogP: 2.07
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604678) is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C1(OCc2ccccc2)CC1.

What is the InChIKey of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is PGYMNVPCWSDCGQ-FUPPJEDESA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-28(2)11-20(28)26(38)35-16-29(17-35)15-34(27(39)22-12-32-18-41-22)13-21(29)24(36)33-23(25(37)31-3)30(9-10-30)40-14-19-7-5-4-6-8-19/h4-8,12,18,20-21,23H,9-11,13-17H2,1-3H3,(H,31,37)(H,33,36)/t20-,21+,23-/m1/s1.

What are the key properties of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 579.72 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(1S)-2-(methylamino)-2-oxo-1-(1-phenylmethoxycyclopropyl)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).