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

C30H37N5O5S2 — CID 91308642

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

N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91308642) has the molecular formula C30H37N5O5S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91308642
• Molecular Formula: C30H37N5O5S2
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.22
• IUPAC Name: N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2C=CCCCCCC(Nc2nc(-c3ccccc3)cs2)C(=O)N2CCCC12
• InChI: InChI=1S/C30H37N5O5S2/c36-26-25-14-9-17-35(25)27(37)23(31-29-32-24(19-41-29)20-10-5-4-6-11-20)13-8-3-1-2-7-12-21-18-30(21,33-26)28(38)34-42(39,40)22-15-16-22/h4-7,10-12,19,21-23,25H,1-3,8-9,13-18H2,(H,31,32)(H,33,36)(H,34,38)
• InChIKey: GXHJQPPFTVOPKA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91308642) is N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2C=CCCCCCC(Nc2nc(-c3ccccc3)cs2)C(=O)N2CCCC12.

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

The InChIKey is GXHJQPPFTVOPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S2/c36-26-25-14-9-17-35(25)27(37)23(31-29-32-24(19-41-29)20-10-5-4-6-11-20)13-8-3-1-2-7-12-21-18-30(21,33-26)28(38)34-42(39,40)22-15-16-22/h4-7,10-12,19,21-23,25H,1-3,8-9,13-18H2,(H,31,32)(H,33,36)(H,34,38).

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

N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 611.79 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91308642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).