(1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H49N5O6S2 — CID 25142626

About (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 25142626) has the molecular formula C40H49N5O6S2 and a molecular weight of 760.00 g/mol. Its IUPAC name is (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 25142626
• Molecular Formula: C40H49N5O6S2
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.31
• IUPAC Name: (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)(C)O[C@@H]1C[C@H]2C(=O)N[C@@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@H]3/C=C\CCCCC[C@H](Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)C(=O)N2C1
• InChI: InChI=1S/C40H49N5O6S2/c1-39(2,3)51-29-23-32-35(46)43-40(37(48)44-53(49,50)30-21-22-30)24-28(40)19-13-5-4-6-14-20-31(36(47)45(32)25-29)41-38-42-33(26-15-9-7-10-16-26)34(52-38)27-17-11-8-12-18-27/h7-13,15-19,28-32H,4-6,14,20-25H2,1-3H3,(H,41,42)(H,43,46)(H,44,48)/b19-13-/t28-,29+,31-,32-,40-/m0/s1
• InChIKey: NRMRNUUTRSRVAQ-BLXLONMCSA-N
• XLogP: 6.05
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 25142626) is (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)(C)O[C@@H]1C[C@H]2C(=O)N[C@@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@H]3/C=C\CCCCC[C@H](Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)C(=O)N2C1.

What is the InChIKey of (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NRMRNUUTRSRVAQ-BLXLONMCSA-N. The full InChI is InChI=1S/C40H49N5O6S2/c1-39(2,3)51-29-23-32-35(46)43-40(37(48)44-53(49,50)30-21-22-30)24-28(40)19-13-5-4-6-14-20-31(36(47)45(32)25-29)41-38-42-33(26-15-9-7-10-16-26)34(52-38)27-17-11-8-12-18-27/h7-13,15-19,28-32H,4-6,14,20-25H2,1-3H3,(H,41,42)(H,43,46)(H,44,48)/b19-13-/t28-,29+,31-,32-,40-/m0/s1.

What are the key properties of (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 760.00 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-18-[(2-methylpropan-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 25142626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).