(8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C34H40ClN5O7 — CID 123564091

About (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123564091) has the molecular formula C34H40ClN5O7 and a molecular weight of 666.18 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123564091
• Molecular Formula: C34H40ClN5O7
• Molecular Weight: 666.18 g/mol
• Exact Mass: 665.26
• IUPAC Name: (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CC2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H40ClN5O7/c1-4-6-26(30(42)32(44)37-24-11-12-24)38-31(43)29-18-34(17-28(39-47-34)22-7-5-8-23(35)16-22)19-40(29)33(45)27(36-20(2)41)15-21-9-13-25(46-3)14-10-21/h5,7-10,13-14,16-17,24,26-27,29,39H,4,6,11-12,15,18-19H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)/t26-,27-,29-,34?/m0/s1
• InChIKey: WHRZJVDAQITQKC-QMHORDHASA-N
• XLogP: 2.44
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.18
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
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 (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123564091) is (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

What is the SMILES notation for (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The canonical SMILES for (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The InChIKey is WHRZJVDAQITQKC-QMHORDHASA-N. The full InChI is InChI=1S/C34H40ClN5O7/c1-4-6-26(30(42)32(44)37-24-11-12-24)38-31(43)29-18-34(17-28(39-47-34)22-7-5-8-23(35)16-22)19-40(29)33(45)27(36-20(2)41)15-21-9-13-25(46-3)14-10-21/h5,7-10,13-14,16-17,24,26-27,29,39H,4,6,11-12,15,18-19H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)/t26-,27-,29-,34?/m0/s1.

What are the key properties of (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

(8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 666.18 g/mol, XLogP of 2.44, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123564091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).