(2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H72ClFN10O7S — CID 155778106

About (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155778106) has the molecular formula C57H72ClFN10O7S and a molecular weight of 1095.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155778106
• Molecular Formula: C57H72ClFN10O7S
• Molecular Weight: 1095.78 g/mol
• Exact Mass: 1094.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C57H72ClFN10O7S/c1-6-49(71)65-46-31-42-45(61-35-62-54(42)64-40-21-22-44(59)43(58)29-40)32-48(46)76-28-14-23-67-24-26-68(27-25-67)51(73)16-13-11-9-7-8-10-12-15-50(72)66-53(57(3,4)5)56(75)69-34-41(70)30-47(69)55(74)60-33-38-17-19-39(20-18-38)52-37(2)63-36-77-52/h6,17-22,29,31-32,35-36,41,47,53,70H,1,7-16,23-28,30,33-34H2,2-5H3,(H,60,74)(H,65,71)(H,66,72)(H,61,62,64)/t41-,47+,53-/m1/s1
• InChIKey: VTVBYCOBGCLGPG-GLTXACNVSA-N
• XLogP: 8.96
• TPSA: 211.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.78
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155778106) is (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VTVBYCOBGCLGPG-GLTXACNVSA-N. The full InChI is InChI=1S/C57H72ClFN10O7S/c1-6-49(71)65-46-31-42-45(61-35-62-54(42)64-40-21-22-44(59)43(58)29-40)32-48(46)76-28-14-23-67-24-26-68(27-25-67)51(73)16-13-11-9-7-8-10-12-15-50(72)66-53(57(3,4)5)56(75)69-34-41(70)30-47(69)55(74)60-33-38-17-19-39(20-18-38)52-37(2)63-36-77-52/h6,17-22,29,31-32,35-36,41,47,53,70H,1,7-16,23-28,30,33-34H2,2-5H3,(H,60,74)(H,65,71)(H,66,72)(H,61,62,64)/t41-,47+,53-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1095.78 g/mol, XLogP of 8.96, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155778106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).