[(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen

C37H65N5O6S — CID 164604482

About [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen

[(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen (PubChem CID 164604482) has the molecular formula C37H65N5O6S and a molecular weight of 708.02 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen.

Molecular Properties

• Compound Name: [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen
• PubChem CID: 164604482
• Molecular Formula: C37H65N5O6S
• Molecular Weight: 708.02 g/mol
• Exact Mass: 707.47
• IUPAC Name: [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen
• SMILES: CCCC(CC)COC[C@@H](C)NCOCCC1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2.COC[C@H]1CCCN(C=O)C1.[H][H]
• InChI: InChI=1S/C29H48N4O4S.C8H15NO2.H2/c1-6-8-22(7-2)15-37-14-21(3)31-19-36-10-9-23-13-32(27(35)25-12-30-20-38-25)16-29(23)17-33(18-29)26(34)24-11-28(24,4)5;1-11-6-8-3-2-4-9(5-8)7-10;/h12,20-24,31H,6-11,13-19H2,1-5H3;7-8H,2-6H2,1H3;1H/t21-,22?,23?,24-;8-;/m10./s1
• InChIKey: XMYYYNWVRAQMKZ-HUBPEDLHSA-N
• XLogP: 5.02
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.02
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen?

The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen (CID 164604482) is [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen.

What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen?

The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen is CCCC(CC)COC[C@@H](C)NCOCCC1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2.COC[C@H]1CCCN(C=O)C1.[H][H].

What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen?

The InChIKey is XMYYYNWVRAQMKZ-HUBPEDLHSA-N. The full InChI is InChI=1S/C29H48N4O4S.C8H15NO2.H2/c1-6-8-22(7-2)15-37-14-21(3)31-19-36-10-9-23-13-32(27(35)25-12-30-20-38-25)16-29(23)17-33(18-29)26(34)24-11-28(24,4)5;1-11-6-8-3-2-4-9(5-8)7-10;/h12,20-24,31H,6-11,13-19H2,1-5H3;7-8H,2-6H2,1H3;1H/t21-,22?,23?,24-;8-;/m10./s1.

What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen?

[(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen has a molecular weight of 708.02 g/mol, XLogP of 5.02, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-dimethylcyclopropyl]-[5-[2-[[[(2R)-1-(2-ethylpentoxy)propan-2-yl]amino]methoxy]ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;(3S)-3-(methoxymethyl)piperidine-1-carbaldehyde;molecular hydrogen is sourced from PubChem (CID 164604482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).