N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide

C51H66N10O7S2 — CID 163322326

IUPACN-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)c3ccc(-c4nc(CNc5nccc(NCC(C)C)n5)cs4)cc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/t34-,42-,44-/m0/s1
InChIKeyCTMIQTSKAZXRFZ-YSQZVTEJSA-N
MW995.29 g/mol
LogP7.15
Rot. Bonds26

About N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide

N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 163322326) has the molecular formula C51H66N10O7S2 and a molecular weight of 995.29 g/mol. Its IUPAC name is N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID163322326
Molecular FormulaC51H66N10O7S2
Molecular Weight995.29 g/mol
Exact Mass994.46
IUPAC NameN-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)c3ccc(-c4nc(CNc5nccc(NCC(C)C)n5)cs4)cc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/t34-,42-,44-/m0/s1
InChIKeyCTMIQTSKAZXRFZ-YSQZVTEJSA-N
XLogP7.15
TPSA210.92 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.29
LogP ≤ 57.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide (CID 163322326) is N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)c3ccc(-c4nc(CNc5nccc(NCC(C)C)n5)cs4)cc3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is CTMIQTSKAZXRFZ-YSQZVTEJSA-N. The full InChI is InChI=1S/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/t34-,42-,44-/m0/s1.
What are the key properties of N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide?
N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 995.29 g/mol, XLogP of 7.15, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 163322326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).