(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-hydroxyhexanoic acid

C33H47ClN4O7 — CID 123974744

About (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-hydroxyhexanoic acid

(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-hydroxyhexanoic acid (PubChem CID 123974744) has the molecular formula C33H47ClN4O7 and a molecular weight of 647.21 g/mol. Its IUPAC name is (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-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (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-hydroxyhexanoic acid
• PubChem CID: 123974744
• Molecular Formula: C33H47ClN4O7
• Molecular Weight: 647.21 g/mol
• Exact Mass: 646.31
• IUPAC Name: (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-hydroxyhexanoic acid
• 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)O
• InChI: InChI=1S/C33H47ClN4O7/c1-5-10-23(27(40)31(43)44)35-29(41)25-18-33(17-24(37-45-33)21-13-9-14-22(34)16-21)19-38(25)30(42)28(32(2,3)4)36-26(39)15-20-11-7-6-8-12-20/h9,13-14,16-17,20,23,25,27-28,37,40H,5-8,10-12,15,18-19H2,1-4H3,(H,35,41)(H,36,39)(H,43,44)/t23-,25-,27?,28+,33+/m0/s1
• InChIKey: STYDLNLPPCCNDW-KEXYIOKOSA-N
• XLogP: 3.79
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.21
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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-hydroxyhexanoic acid?

The IUPAC name of (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-hydroxyhexanoic acid (CID 123974744) is (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-hydroxyhexanoic acid.

What is the SMILES notation for (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-hydroxyhexanoic acid?

The canonical SMILES for (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-hydroxyhexanoic acid 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)O.

What is the InChIKey of (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-hydroxyhexanoic acid?

The InChIKey is STYDLNLPPCCNDW-KEXYIOKOSA-N. The full InChI is InChI=1S/C33H47ClN4O7/c1-5-10-23(27(40)31(43)44)35-29(41)25-18-33(17-24(37-45-33)21-13-9-14-22(34)16-21)19-38(25)30(42)28(32(2,3)4)36-26(39)15-20-11-7-6-8-12-20/h9,13-14,16-17,20,23,25,27-28,37,40H,5-8,10-12,15,18-19H2,1-4H3,(H,35,41)(H,36,39)(H,43,44)/t23-,25-,27?,28+,33+/m0/s1.

What are the key properties of (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-hydroxyhexanoic acid?

(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-hydroxyhexanoic acid has a molecular weight of 647.21 g/mol, XLogP of 3.79, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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-hydroxyhexanoic acid is sourced from PubChem (CID 123974744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).