tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C31H42N6O12S2 — CID 59720696

About tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 59720696) has the molecular formula C31H42N6O12S2 and a molecular weight of 754.84 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 59720696
• Molecular Formula: C31H42N6O12S2
• Molecular Weight: 754.84 g/mol
• Exact Mass: 754.23
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C31H42N6O12S2/c1-30(2,3)49-29(42)32-22-18-35(51(47,48)25-11-7-6-10-23(25)37(43)44)14-8-4-5-9-19-16-31(19,28(41)34-50(45,46)21-12-13-21)33-26(39)24-15-20(38)17-36(24)27(22)40/h5-7,9-11,19-22,24,38H,4,8,12-18H2,1-3H3,(H,32,42)(H,33,39)(H,34,41)/b9-5-/t19-,20-,22?,24+,31-/m1/s1
• InChIKey: USKKZYYJRBIATH-WJGUHIIRSA-N
• XLogP: 0.27
• TPSA: 251.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.84
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 59720696) is tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is USKKZYYJRBIATH-WJGUHIIRSA-N. The full InChI is InChI=1S/C31H42N6O12S2/c1-30(2,3)49-29(42)32-22-18-35(51(47,48)25-11-7-6-10-23(25)37(43)44)14-8-4-5-9-19-16-31(19,28(41)34-50(45,46)21-12-13-21)33-26(39)24-15-20(38)17-36(24)27(22)40/h5-7,9-11,19-22,24,38H,4,8,12-18H2,1-3H3,(H,32,42)(H,33,39)(H,34,41)/b9-5-/t19-,20-,22?,24+,31-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 754.84 g/mol, XLogP of 0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 59720696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).