(2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C52H69FN10O11S2 — CID 164623920

IUPAC(2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCCOCCOCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C52H69FN10O11S2/c1-32-33(2)60-61-47(32)59-48-38-27-43(76(68,69)52(4,5)6)42(28-39(38)55-31-56-48)74-26-25-72-22-21-70-19-20-71-23-24-73-29-44(64)62-17-14-35(15-18-62)45(58-49(66)34(3)54-7)51(67)63-16-8-9-41(63)50-57-40(30-75-50)46(65)36-10-12-37(53)13-11-36/h10-13,27-28,30-31,34-35,41,45,54H,8-9,14-26,29H2,1-7H3,(H,58,66)(H2,55,56,59,60,61)/t34-,41-,45-/m0/s1
InChIKeyUVJZKHRNSISZEZ-QOCICEDNSA-N
MW1093.31 g/mol
LogP5.25
Rot. Bonds26

About (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 164623920) has the molecular formula C52H69FN10O11S2 and a molecular weight of 1093.31 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID164623920
Molecular FormulaC52H69FN10O11S2
Molecular Weight1093.31 g/mol
Exact Mass1092.46
IUPAC Name(2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCCOCCOCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C52H69FN10O11S2/c1-32-33(2)60-61-47(32)59-48-38-27-43(76(68,69)52(4,5)6)42(28-39(38)55-31-56-48)74-26-25-72-22-21-70-19-20-71-23-24-73-29-44(64)62-17-14-35(15-18-62)45(58-49(66)34(3)54-7)51(67)63-16-8-9-41(63)50-57-40(30-75-50)46(65)36-10-12-37(53)13-11-36/h10-13,27-28,30-31,34-35,41,45,54H,8-9,14-26,29H2,1-7H3,(H,58,66)(H2,55,56,59,60,61)/t34-,41-,45-/m0/s1
InChIKeyUVJZKHRNSISZEZ-QOCICEDNSA-N
XLogP5.25
TPSA258.49 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.31
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 164623920) is (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCCOCCOCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is UVJZKHRNSISZEZ-QOCICEDNSA-N. The full InChI is InChI=1S/C52H69FN10O11S2/c1-32-33(2)60-61-47(32)59-48-38-27-43(76(68,69)52(4,5)6)42(28-39(38)55-31-56-48)74-26-25-72-22-21-70-19-20-71-23-24-73-29-44(64)62-17-14-35(15-18-62)45(58-49(66)34(3)54-7)51(67)63-16-8-9-41(63)50-57-40(30-75-50)46(65)36-10-12-37(53)13-11-36/h10-13,27-28,30-31,34-35,41,45,54H,8-9,14-26,29H2,1-7H3,(H,58,66)(H2,55,56,59,60,61)/t34-,41-,45-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1093.31 g/mol, XLogP of 5.25, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[1-[2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 164623920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).