(2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H69N11O8S — CID 162670014

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-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(C(=O)CCCCCCC(=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/C58H69N11O8S/c1-8-48(71)62-40-14-13-15-42(29-40)69-51(74)28-36(2)44-33-60-57(65-54(44)69)63-45-23-22-41(30-47(45)77-7)66-24-26-67(27-25-66)50(73)17-12-10-9-11-16-49(72)64-53(58(4,5)6)56(76)68-34-43(70)31-46(68)55(75)59-32-38-18-20-39(21-19-38)52-37(3)61-35-78-52/h8,13-15,18-23,28-30,33,35,43,46,53,70H,1,9-12,16-17,24-27,31-32,34H2,2-7H3,(H,59,75)(H,62,71)(H,64,72)(H,60,63,65)/t43-,46+,53-/m1/s1
InChIKeyHQDMTJMOYXRLMD-BSDSDUADSA-N
MW1080.33 g/mol
LogP7.20
Rot. Bonds20

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162670014) has the molecular formula C58H69N11O8S and a molecular weight of 1080.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-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-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162670014
Molecular FormulaC58H69N11O8S
Molecular Weight1080.33 g/mol
Exact Mass1079.51
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-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(C(=O)CCCCCCC(=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/C58H69N11O8S/c1-8-48(71)62-40-14-13-15-42(29-40)69-51(74)28-36(2)44-33-60-57(65-54(44)69)63-45-23-22-41(30-47(45)77-7)66-24-26-67(27-25-66)50(73)17-12-10-9-11-16-49(72)64-53(58(4,5)6)56(76)68-34-43(70)31-46(68)55(75)59-32-38-18-20-39(21-19-38)52-37(3)61-35-78-52/h8,13-15,18-23,28-30,33,35,43,46,53,70H,1,9-12,16-17,24-27,31-32,34H2,2-7H3,(H,59,75)(H,62,71)(H,64,72)(H,60,63,65)/t43-,46+,53-/m1/s1
InChIKeyHQDMTJMOYXRLMD-BSDSDUADSA-N
XLogP7.20
TPSA233.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.33
LogP ≤ 57.20
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-[[8-[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]-8-oxooctanoyl]amino]-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-[[8-[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]-8-oxooctanoyl]amino]-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-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162670014) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-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-[[8-[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]-8-oxooctanoyl]amino]-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-[[8-[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]-8-oxooctanoyl]amino]-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(C(=O)CCCCCCC(=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-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HQDMTJMOYXRLMD-BSDSDUADSA-N. The full InChI is InChI=1S/C58H69N11O8S/c1-8-48(71)62-40-14-13-15-42(29-40)69-51(74)28-36(2)44-33-60-57(65-54(44)69)63-45-23-22-41(30-47(45)77-7)66-24-26-67(27-25-66)50(73)17-12-10-9-11-16-49(72)64-53(58(4,5)6)56(76)68-34-43(70)31-46(68)55(75)59-32-38-18-20-39(21-19-38)52-37(3)61-35-78-52/h8,13-15,18-23,28-30,33,35,43,46,53,70H,1,9-12,16-17,24-27,31-32,34H2,2-7H3,(H,59,75)(H,62,71)(H,64,72)(H,60,63,65)/t43-,46+,53-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1080.33 g/mol, XLogP of 7.20, 20 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-[[8-[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]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162670014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).