tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C34H43ClN6O8S2 — CID 86573789

About tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 86573789) has the molecular formula C34H43ClN6O8S2 and a molecular weight of 763.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 86573789
• Molecular Formula: C34H43ClN6O8S2
• Molecular Weight: 763.34 g/mol
• Exact Mass: 762.23
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](NC(=O)c3nc4cc(Cl)ccc4s3)CN2C1=O
• InChI: InChI=1S/C34H43ClN6O8S2/c1-33(2,3)49-32(46)38-23-10-8-6-4-5-7-9-19-17-34(19,31(45)40-51(47,48)22-12-13-22)39-27(42)25-16-21(18-41(25)30(23)44)36-28(43)29-37-24-15-20(35)11-14-26(24)50-29/h7,9,11,14-15,19,21-23,25H,4-6,8,10,12-13,16-18H2,1-3H3,(H,36,43)(H,38,46)(H,39,42)(H,40,45)/t19-,21-,23-,25+,34-/m1/s1
• InChIKey: VJJSIVGWVOSKEU-OROJUFNRSA-N
• XLogP: 3.55
• TPSA: 192.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.34
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 86573789) is tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](NC(=O)c3nc4cc(Cl)ccc4s3)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is VJJSIVGWVOSKEU-OROJUFNRSA-N. The full InChI is InChI=1S/C34H43ClN6O8S2/c1-33(2,3)49-32(46)38-23-10-8-6-4-5-7-9-19-17-34(19,31(45)40-51(47,48)22-12-13-22)39-27(42)25-16-21(18-41(25)30(23)44)36-28(43)29-37-24-15-20(35)11-14-26(24)50-29/h7,9,11,14-15,19,21-23,25H,4-6,8,10,12-13,16-18H2,1-3H3,(H,36,43)(H,38,46)(H,39,42)(H,40,45)/t19-,21-,23-,25+,34-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 763.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 86573789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).