tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H49N7O8S — CID 58359725

About tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58359725) has the molecular formula C42H49N7O8S and a molecular weight of 811.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58359725
• Molecular Formula: C42H49N7O8S
• Molecular Weight: 811.96 g/mol
• Exact Mass: 811.34
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4c5ccccc5nn34)CN2C1=O
• InChI: InChI=1S/C42H49N7O8S/c1-41(2,3)57-40(53)44-32-19-11-6-4-5-10-16-27-24-42(27,39(52)47-58(54,55)29-20-21-29)45-37(50)34-22-28(25-48(34)38(32)51)56-35-23-33(26-14-8-7-9-15-26)43-36-30-17-12-13-18-31(30)46-49(35)36/h7-10,12-18,23,27-29,32,34H,4-6,11,19-22,24-25H2,1-3H3,(H,44,53)(H,45,50)(H,47,52)/b16-10-/t27-,28+,32-,34-,42+/m0/s1
• InChIKey: MNGRHIQGORTSNC-GDYJKUFESA-N
• XLogP: 4.79
• TPSA: 190.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.96
LogP ≤ 5	4.79
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-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58359725) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4c5ccccc5nn34)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MNGRHIQGORTSNC-GDYJKUFESA-N. The full InChI is InChI=1S/C42H49N7O8S/c1-41(2,3)57-40(53)44-32-19-11-6-4-5-10-16-27-24-42(27,39(52)47-58(54,55)29-20-21-29)45-37(50)34-22-28(25-48(34)38(32)51)56-35-23-33(26-14-8-7-9-15-26)43-36-30-17-12-13-18-31(30)46-49(35)36/h7-10,12-18,23,27-29,32,34H,4-6,11,19-22,24-25H2,1-3H3,(H,44,53)(H,45,50)(H,47,52)/b16-10-/t27-,28+,32-,34-,42+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 811.96 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58359725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).