(2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H67N11O7S — CID 162653814

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C56H67N11O7S/c1-8-47(69)60-39-13-12-14-41(28-39)67-49(71)27-35(2)43-32-58-55(63-52(43)67)61-44-21-20-40(29-46(44)74-7)65-25-23-64(24-26-65)22-11-9-10-15-48(70)62-51(56(4,5)6)54(73)66-33-42(68)30-45(66)53(72)57-31-37-16-18-38(19-17-37)50-36(3)59-34-75-50/h8,12-14,16-21,27-29,32,34,42,45,51,68H,1,9-11,15,22-26,30-31,33H2,2-7H3,(H,57,72)(H,60,69)(H,62,70)(H,58,61,63)/t42-,45+,51-/m1/s1
InChIKeyCBWIPIZLLNOTMZ-PDMHGPQCSA-N
MW1038.29 g/mol
LogP6.89
Rot. Bonds19

About (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162653814) has the molecular formula C56H67N11O7S and a molecular weight of 1038.29 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162653814
Molecular FormulaC56H67N11O7S
Molecular Weight1038.29 g/mol
Exact Mass1037.49
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C56H67N11O7S/c1-8-47(69)60-39-13-12-14-41(28-39)67-49(71)27-35(2)43-32-58-55(63-52(43)67)61-44-21-20-40(29-46(44)74-7)65-25-23-64(24-26-65)22-11-9-10-15-48(70)62-51(56(4,5)6)54(73)66-33-42(68)30-45(66)53(72)57-31-37-16-18-38(19-17-37)50-36(3)59-34-75-50/h8,12-14,16-21,27-29,32,34,42,45,51,68H,1,9-11,15,22-26,30-31,33H2,2-7H3,(H,57,72)(H,60,69)(H,62,70)(H,58,61,63)/t42-,45+,51-/m1/s1
InChIKeyCBWIPIZLLNOTMZ-PDMHGPQCSA-N
XLogP6.89
TPSA216.25 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.29
LogP ≤ 56.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162653814) is (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CBWIPIZLLNOTMZ-PDMHGPQCSA-N. The full InChI is InChI=1S/C56H67N11O7S/c1-8-47(69)60-39-13-12-14-41(28-39)67-49(71)27-35(2)43-32-58-55(63-52(43)67)61-44-21-20-40(29-46(44)74-7)65-25-23-64(24-26-65)22-11-9-10-15-48(70)62-51(56(4,5)6)54(73)66-33-42(68)30-45(66)53(72)57-31-37-16-18-38(19-17-37)50-36(3)59-34-75-50/h8,12-14,16-21,27-29,32,34,42,45,51,68H,1,9-11,15,22-26,30-31,33H2,2-7H3,(H,57,72)(H,60,69)(H,62,70)(H,58,61,63)/t42-,45+,51-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1038.29 g/mol, XLogP of 6.89, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[6-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162653814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).