(7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C₃₀H₄₀N₄O₆S — CID 140556380

About (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 140556380) has the molecular formula C₃₀H₄₀N₄O₆S and a molecular weight of 584.74 g/mol. Its IUPAC name is (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 140556380
• Molecular Formula: C₃₀H₄₀N₄O₆S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1ccc(C(C(N)=O)C2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CCCN3C2=O)cc1
• InChI: InChI=1S/C30H40N4O6S/c1-19-11-13-20(14-12-19)25(26(31)35)23-9-6-4-2-3-5-8-21-18-30(21,29(38)33-41(39,40)22-15-16-22)32-27(36)24-10-7-17-34(24)28(23)37/h5,8,11-14,21-25H,2-4,6-7,9-10,15-18H2,1H3,(H2,31,35)(H,32,36)(H,33,38)/b8-5-
• InChIKey: JXCXSAHWUNHREZ-YVMONPNESA-N
• XLogP: 2.17
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 140556380) is (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1ccc(C(C(N)=O)C2CCCCC/C=C\C3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CCCN3C2=O)cc1.

What is the InChIKey of (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is JXCXSAHWUNHREZ-YVMONPNESA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-19-11-13-20(14-12-19)25(26(31)35)23-9-6-4-2-3-5-8-21-18-30(21,29(38)33-41(39,40)22-15-16-22)32-27(36)24-10-7-17-34(24)28(23)37/h5,8,11-14,21-25H,2-4,6-7,9-10,15-18H2,1H3,(H2,31,35)(H,32,36)(H,33,38)/b8-5-.

What are the key properties of (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 140556380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140556380 — identifiers, structure, computed properties (public domain)

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