(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C37H46ClN5O7 — CID 123641414

About (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123641414) has the molecular formula C37H46ClN5O7 and a molecular weight of 708.26 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123641414
• Molecular Formula: C37H46ClN5O7
• Molecular Weight: 708.26 g/mol
• Exact Mass: 707.31
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)[C@](C)(O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H46ClN5O7/c1-6-11-26(29(44)32(46)39-25-16-17-25)40-31(45)28-20-37(19-27(42-50-37)22-12-10-15-24(38)18-22)21-43(28)33(47)30(35(2,3)4)41-34(48)36(5,49)23-13-8-7-9-14-23/h7-10,12-15,18-19,25-26,28,30,42,49H,6,11,16-17,20-21H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t26-,28-,30+,36+,37+/m0/s1
• InChIKey: JASVWTZMYWOJNL-WDLVHAENSA-N
• XLogP: 3.13
• TPSA: 166.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.26
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123641414) is (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)[C@](C)(O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The InChIKey is JASVWTZMYWOJNL-WDLVHAENSA-N. The full InChI is InChI=1S/C37H46ClN5O7/c1-6-11-26(29(44)32(46)39-25-16-17-25)40-31(45)28-20-37(19-27(42-50-37)22-12-10-15-24(38)18-22)21-43(28)33(47)30(35(2,3)4)41-34(48)36(5,49)23-13-8-7-9-14-23/h7-10,12-15,18-19,25-26,28,30,42,49H,6,11,16-17,20-21H2,1-5H3,(H,39,46)(H,40,45)(H,41,48)/t26-,28-,30+,36+,37+/m0/s1.

What are the key properties of (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 708.26 g/mol, XLogP of 3.13, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123641414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).