tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C51H65N7O10S2 — CID 42634265

About tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 42634265) has the molecular formula C51H65N7O10S2 and a molecular weight of 1000.25 g/mol. Its IUPAC name is tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 42634265
• Molecular Formula: C51H65N7O10S2
• Molecular Weight: 1000.25 g/mol
• Exact Mass: 999.42
• IUPAC Name: tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc(CC[C@H]2[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N32)cc1
• InChI: InChI=1S/C51H65N7O10S2/c1-30(2)52-48-54-40(29-69-48)39-26-43(36-23-20-34(66-7)25-38(36)53-39)67-44-27-42-45(59)56-51(47(61)57-70(63,64)35-21-22-35)28-32(51)13-11-9-8-10-12-14-37(55-49(62)68-50(3,4)5)46(60)58(42)41(44)24-17-31-15-18-33(65-6)19-16-31/h11,13,15-16,18-20,23,25-26,29-30,32,35,37,41-42,44H,8-10,12,14,17,21-22,24,27-28H2,1-7H3,(H,52,54)(H,55,62)(H,56,59)(H,57,61)/b13-11-/t32?,37?,41-,42?,44+,51?/m0/s1
• InChIKey: JVJVQVKDJZZQLY-LRBBVDALSA-N
• XLogP: 7.44
• TPSA: 216.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.25
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 42634265) is tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-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-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc(CC[C@H]2[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N32)cc1.

What is the InChIKey of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is JVJVQVKDJZZQLY-LRBBVDALSA-N. The full InChI is InChI=1S/C51H65N7O10S2/c1-30(2)52-48-54-40(29-69-48)39-26-43(36-23-20-34(66-7)25-38(36)53-39)67-44-27-42-45(59)56-51(47(61)57-70(63,64)35-21-22-35)28-32(51)13-11-9-8-10-12-14-37(55-49(62)68-50(3,4)5)46(60)58(42)41(44)24-17-31-15-18-33(65-6)19-16-31/h11,13,15-16,18-20,23,25-26,29-30,32,35,37,41-42,44H,8-10,12,14,17,21-22,24,27-28H2,1-7H3,(H,52,54)(H,55,62)(H,56,59)(H,57,61)/b13-11-/t32?,37?,41-,42?,44+,51?/m0/s1.

What are the key properties of tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 1000.25 g/mol, XLogP of 7.44, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[2-(4-methoxyphenyl)ethyl]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 42634265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).