(5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

C32H37ClN6O6 — CID 123481516

About (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide

(5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 123481516) has the molecular formula C32H37ClN6O6 and a molecular weight of 637.14 g/mol. Its IUPAC name is (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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: (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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: 123481516
• Molecular Formula: C32H37ClN6O6
• Molecular Weight: 637.14 g/mol
• Exact Mass: 636.25
• IUPAC Name: (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)CNC(=O)NCc1ccccc1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C32H37ClN6O6/c1-2-7-24(28(41)30(43)36-23-12-13-23)37-29(42)26-16-32(15-25(38-45-32)21-10-6-11-22(33)14-21)19-39(26)27(40)18-35-31(44)34-17-20-8-4-3-5-9-20/h3-6,8-11,14-15,23-24,26,38H,2,7,12-13,16-19H2,1H3,(H,36,43)(H,37,42)(H2,34,35,44)/t24-,26-,32+/m0/s1
• InChIKey: GEOJCCOUUPVQOO-TXADOWMCSA-N
• XLogP: 2.19
• TPSA: 157.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.14
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 123481516) is (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)CNC(=O)NCc1ccccc1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 GEOJCCOUUPVQOO-TXADOWMCSA-N. The full InChI is InChI=1S/C32H37ClN6O6/c1-2-7-24(28(41)30(43)36-23-12-13-23)37-29(42)26-16-32(15-25(38-45-32)21-10-6-11-22(33)14-21)19-39(26)27(40)18-35-31(44)34-17-20-8-4-3-5-9-20/h3-6,8-11,14-15,23-24,26,38H,2,7,12-13,16-19H2,1H3,(H,36,43)(H,37,42)(H2,34,35,44)/t24-,26-,32+/m0/s1.

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

(5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 637.14 g/mol, XLogP of 2.19, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-7-[2-(benzylcarbamoylamino)acetyl]-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 123481516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).