tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H55N7O9S — CID 91177985

About tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 91177985) has the molecular formula C41H55N7O9S and a molecular weight of 822.00 g/mol. Its IUPAC name is tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 91177985
• Molecular Formula: C41H55N7O9S
• Molecular Weight: 822.00 g/mol
• Exact Mass: 821.38
• IUPAC Name: tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-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)C2C[C@@H](CC(=O)N3Cc4ccc(OCCn5cccn5)cc4C3)CN2C1=O
• InChI: InChI=1S/C41H55N7O9S/c1-40(2,3)57-39(53)43-33-11-8-6-4-5-7-10-30-23-41(30,38(52)45-58(54,55)32-14-15-32)44-36(50)34-20-27(24-48(34)37(33)51)21-35(49)46-25-28-12-13-31(22-29(28)26-46)56-19-18-47-17-9-16-42-47/h7,9-10,12-13,16-17,22,27,30,32-34H,4-6,8,11,14-15,18-21,23-26H2,1-3H3,(H,43,53)(H,44,50)(H,45,52)/t27-,30+,33-,34?,41+/m0/s1
• InChIKey: PBIMTGFEOMIZOG-OBPAEVGHSA-N
• XLogP: 3.31
• TPSA: 198.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.00
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 91177985) is tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-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)C2C[C@@H](CC(=O)N3Cc4ccc(OCCn5cccn5)cc4C3)CN2C1=O.

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

The InChIKey is PBIMTGFEOMIZOG-OBPAEVGHSA-N. The full InChI is InChI=1S/C41H55N7O9S/c1-40(2,3)57-39(53)43-33-11-8-6-4-5-7-10-30-23-41(30,38(52)45-58(54,55)32-14-15-32)44-36(50)34-20-27(24-48(34)37(33)51)21-35(49)46-25-28-12-13-31(22-29(28)26-46)56-19-18-47-17-9-16-42-47/h7,9-10,12-13,16-17,22,27,30,32-34H,4-6,8,11,14-15,18-21,23-26H2,1-3H3,(H,43,53)(H,44,50)(H,45,52)/t27-,30+,33-,34?,41+/m0/s1.

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

tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 822.00 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 91177985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).