methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate

C34H49ClN4O7 — CID 123658815

About methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate

methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate (PubChem CID 123658815) has the molecular formula C34H49ClN4O7 and a molecular weight of 661.24 g/mol. Its IUPAC name is methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate
• PubChem CID: 123658815
• Molecular Formula: C34H49ClN4O7
• Molecular Weight: 661.24 g/mol
• Exact Mass: 660.33
• IUPAC Name: methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)OC
• InChI: InChI=1S/C34H49ClN4O7/c1-6-11-24(28(41)32(44)45-5)36-30(42)26-19-34(18-25(38-46-34)22-14-10-15-23(35)17-22)20-39(26)31(43)29(33(2,3)4)37-27(40)16-21-12-8-7-9-13-21/h10,14-15,17-18,21,24,26,28-29,38,41H,6-9,11-13,16,19-20H2,1-5H3,(H,36,42)(H,37,40)/t24-,26-,28?,29+,34+/m0/s1
• InChIKey: ZLYUUFJHZIUVOK-QWTCKVPNSA-N
• XLogP: 3.88
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.24
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate?

The IUPAC name of methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate (CID 123658815) is methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate.

What is the SMILES notation for methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate?

The canonical SMILES for methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(O)C(=O)OC.

What is the InChIKey of methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate?

The InChIKey is ZLYUUFJHZIUVOK-QWTCKVPNSA-N. The full InChI is InChI=1S/C34H49ClN4O7/c1-6-11-24(28(41)32(44)45-5)36-30(42)26-19-34(18-25(38-46-34)22-14-10-15-23(35)17-22)20-39(26)31(43)29(33(2,3)4)37-27(40)16-21-12-8-7-9-13-21/h10,14-15,17-18,21,24,26,28-29,38,41H,6-9,11-13,16,19-20H2,1-5H3,(H,36,42)(H,37,40)/t24-,26-,28?,29+,34+/m0/s1.

What are the key properties of methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate?

methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate has a molecular weight of 661.24 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carbonyl]amino]-2-hydroxyhexanoate is sourced from PubChem (CID 123658815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).