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

C30H37N5O6S2 — CID 91590748

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

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91590748) has the molecular formula C30H37N5O6S2 and a molecular weight of 627.79 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91590748
• Molecular Formula: C30H37N5O6S2
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.22
• IUPAC Name: (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](Nc2ncc(-c3ccccc3)s2)C(=O)N2C[C@H](O)C[C@@H]12
• InChI: InChI=1S/C30H37N5O6S2/c36-21-15-24-26(37)33-30(28(39)34-43(40,41)22-13-14-22)16-20(30)11-7-2-1-3-8-12-23(27(38)35(24)18-21)32-29-31-17-25(42-29)19-9-5-4-6-10-19/h4-7,9-11,17,20-24,36H,1-3,8,12-16,18H2,(H,31,32)(H,33,37)(H,34,39)/t20-,21-,23+,24+,30-/m1/s1
• InChIKey: BREFELCNRFORDQ-UWEOCWBNSA-N
• XLogP: 2.56
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
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,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91590748) is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-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 (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](Nc2ncc(-c3ccccc3)s2)C(=O)N2C[C@H](O)C[C@@H]12.

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

The InChIKey is BREFELCNRFORDQ-UWEOCWBNSA-N. The full InChI is InChI=1S/C30H37N5O6S2/c36-21-15-24-26(37)33-30(28(39)34-43(40,41)22-13-14-22)16-20(30)11-7-2-1-3-8-12-23(27(38)35(24)18-21)32-29-31-17-25(42-29)19-9-5-4-6-10-19/h4-7,9-11,17,20-24,36H,1-3,8,12-16,18H2,(H,31,32)(H,33,37)(H,34,39)/t20-,21-,23+,24+,30-/m1/s1.

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

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-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 627.79 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-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 91590748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).