(2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid

C35H57N3O8 — CID 174252047

About (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid

(2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid (PubChem CID 174252047) has the molecular formula C35H57N3O8 and a molecular weight of 647.85 g/mol. Its IUPAC name is (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid
• PubChem CID: 174252047
• Molecular Formula: C35H57N3O8
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.41
• IUPAC Name: (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid
• SMILES: CCCC(C)C1C=CCC(CO)(CO[C@H](C)[C@H](NC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC23CN(C(=O)[C@H]2CC2(C)C)C3)C(=O)O)C1
• InChI: InChI=1S/C35H57N3O8/c1-9-11-22(2)24-12-10-13-34(14-24,20-39)21-45-23(3)27(30(42)43)36-28(40)26-16-37(31(44)46-32(4,5)6)17-35(26)18-38(19-35)29(41)25-15-33(25,7)8/h10,12,22-27,39H,9,11,13-21H2,1-8H3,(H,36,40)(H,42,43)/t22?,23-,24?,25-,26+,27+,34?/m1/s1
• InChIKey: CMZBAAKGTJCVNI-AKKBKGDCSA-N
• XLogP: 4.08
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid?

The IUPAC name of (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid (CID 174252047) is (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid?

The canonical SMILES for (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid is CCCC(C)C1C=CCC(CO)(CO[C@H](C)[C@H](NC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC23CN(C(=O)[C@H]2CC2(C)C)C3)C(=O)O)C1.

What is the InChIKey of (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid?

The InChIKey is CMZBAAKGTJCVNI-AKKBKGDCSA-N. The full InChI is InChI=1S/C35H57N3O8/c1-9-11-22(2)24-12-10-13-34(14-24,20-39)21-45-23(3)27(30(42)43)36-28(40)26-16-37(31(44)46-32(4,5)6)17-35(26)18-38(19-35)29(41)25-15-33(25,7)8/h10,12,22-27,39H,9,11,13-21H2,1-8H3,(H,36,40)(H,42,43)/t22?,23-,24?,25-,26+,27+,34?/m1/s1.

What are the key properties of (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid?

(2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid has a molecular weight of 647.85 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-[[1-(hydroxymethyl)-5-pentan-2-ylcyclohex-3-en-1-yl]methoxy]butanoic acid is sourced from PubChem (CID 174252047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).