(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H43N9O5S2 — CID 58213111

About (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58213111) has the molecular formula C38H43N9O5S2 and a molecular weight of 769.95 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58213111
• Molecular Formula: C38H43N9O5S2
• Molecular Weight: 769.95 g/mol
• Exact Mass: 769.28
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](Nc2ccccc2)C(=O)N2C[C@H](n4nnc(-c5cccc(-c6nccs6)c5)n4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C38H43N9O5S2/c1-37(17-18-37)54(51,52)44-36(50)38-23-27(38)13-6-3-2-4-9-16-30(40-28-14-7-5-8-15-28)35(49)46-24-29(22-31(46)33(48)41-38)47-43-32(42-45-47)25-11-10-12-26(21-25)34-39-19-20-53-34/h5-8,10-15,19-21,27,29-31,40H,2-4,9,16-18,22-24H2,1H3,(H,41,48)(H,44,50)/b13-6-/t27-,29-,30+,31+,38-/m1/s1
• InChIKey: UDRQYUXQEUCQLS-MOYSIGAISA-N
• XLogP: 4.48
• TPSA: 181.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.95
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58213111) is (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](Nc2ccccc2)C(=O)N2C[C@H](n4nnc(-c5cccc(-c6nccs6)c5)n4)C[C@H]2C(=O)N3)CC1.

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

The InChIKey is UDRQYUXQEUCQLS-MOYSIGAISA-N. The full InChI is InChI=1S/C38H43N9O5S2/c1-37(17-18-37)54(51,52)44-36(50)38-23-27(38)13-6-3-2-4-9-16-30(40-28-14-7-5-8-15-28)35(49)46-24-29(22-31(46)33(48)41-38)47-43-32(42-45-47)25-11-10-12-26(21-25)34-39-19-20-53-34/h5-8,10-15,19-21,27,29-31,40H,2-4,9,16-18,22-24H2,1H3,(H,41,48)(H,44,50)/b13-6-/t27-,29-,30+,31+,38-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 769.95 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[5-[3-(1,3-thiazol-2-yl)phenyl]tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58213111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).