(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H68N10O9S — CID 166852894

IUPAC(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H68N10O9S/c1-33(35-7-9-36(10-8-35)47-34(2)55-32-72-47)56-49(66)42-27-37(63)30-62(42)50(67)48(51(3,4)5)57-44(64)13-21-68-23-25-70-26-24-69-22-14-45(65)61-19-17-60(18-20-61)43-29-41(53-31-54-43)46-39-28-38(71-52(6)15-16-52)11-12-40(39)58-59-46/h7-12,28-29,31-33,37,42,48,63H,13-27,30H2,1-6H3,(H,56,66)(H,57,64)(H,58,59)/t33-,37+,42-,48+/m1/s1
InChIKeyZIOHMKWARLLSFY-VWVWLQDFSA-N
MW1009.24 g/mol
LogP5.23
Rot. Bonds22

About (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166852894) has the molecular formula C52H68N10O9S and a molecular weight of 1009.24 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166852894
Molecular FormulaC52H68N10O9S
Molecular Weight1009.24 g/mol
Exact Mass1008.49
IUPAC Name(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H68N10O9S/c1-33(35-7-9-36(10-8-35)47-34(2)55-32-72-47)56-49(66)42-27-37(63)30-62(42)50(67)48(51(3,4)5)57-44(64)13-21-68-23-25-70-26-24-69-22-14-45(65)61-19-17-60(18-20-61)43-29-41(53-31-54-43)46-39-28-38(71-52(6)15-16-52)11-12-40(39)58-59-46/h7-12,28-29,31-33,37,42,48,63H,13-27,30H2,1-6H3,(H,56,66)(H,57,64)(H,58,59)/t33-,37+,42-,48+/m1/s1
InChIKeyZIOHMKWARLLSFY-VWVWLQDFSA-N
XLogP5.23
TPSA226.56 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.24
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166852894) is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ZIOHMKWARLLSFY-VWVWLQDFSA-N. The full InChI is InChI=1S/C52H68N10O9S/c1-33(35-7-9-36(10-8-35)47-34(2)55-32-72-47)56-49(66)42-27-37(63)30-62(42)50(67)48(51(3,4)5)57-44(64)13-21-68-23-25-70-26-24-69-22-14-45(65)61-19-17-60(18-20-61)43-29-41(53-31-54-43)46-39-28-38(71-52(6)15-16-52)11-12-40(39)58-59-46/h7-12,28-29,31-33,37,42,48,63H,13-27,30H2,1-6H3,(H,56,66)(H,57,64)(H,58,59)/t33-,37+,42-,48+/m1/s1.
What are the key properties of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1009.24 g/mol, XLogP of 5.23, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166852894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).