tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

C60H70ClFN10O10S — CID 139578914

About tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139578914) has the molecular formula C60H70ClFN10O10S and a molecular weight of 1177.80 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139578914
• Molecular Formula: C60H70ClFN10O10S
• Molecular Weight: 1177.80 g/mol
• Exact Mass: 1176.47
• IUPAC Name: tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)C)on1
• InChI: InChI=1S/C60H70ClFN10O10S/c1-34(2)50(48-25-35(3)68-82-48)57(77)72-32-41(74)29-46(72)56(76)64-31-39-14-13-38(54-36(4)65-33-83-54)27-47(39)80-24-23-79-22-21-69(8)49(75)15-16-63-58-66-53-44(55(67-58)70-17-19-71(20-18-70)59(78)81-60(5,6)7)30-45(61)51(52(53)62)43-28-40(73)26-37-11-9-10-12-42(37)43/h9-14,25-28,30,33-34,41,46,50,73-74H,15-24,29,31-32H2,1-8H3,(H,64,76)(H,63,66,67)/t41-,46+,50?/m1/s1
• InChIKey: RVKWSZWUEULCQX-GUJRGRQPSA-N
• XLogP: 9.11
• TPSA: 238.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.80
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 139578914) is tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C(C)C)on1.

What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is RVKWSZWUEULCQX-GUJRGRQPSA-N. The full InChI is InChI=1S/C60H70ClFN10O10S/c1-34(2)50(48-25-35(3)68-82-48)57(77)72-32-41(74)29-46(72)56(76)64-31-39-14-13-38(54-36(4)65-33-83-54)27-47(39)80-24-23-79-22-21-69(8)49(75)15-16-63-58-66-53-44(55(67-58)70-17-19-71(20-18-70)59(78)81-60(5,6)7)30-45(61)51(52(53)62)43-28-40(73)26-37-11-9-10-12-42(37)43/h9-14,25-28,30,33-34,41,46,50,73-74H,15-24,29,31-32H2,1-8H3,(H,64,76)(H,63,66,67)/t41-,46+,50?/m1/s1.

What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 1177.80 g/mol, XLogP of 9.11, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-8-fluoro-2-[[3-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139578914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).