(2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H75N11O7S — CID 162663717

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-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(CCCCCCCCCC(=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/C60H75N11O7S/c1-8-51(73)64-43-17-16-18-45(32-43)71-53(75)31-39(2)47-36-62-59(67-56(47)71)65-48-25-24-44(33-50(48)78-7)69-29-27-68(28-30-69)26-15-13-11-9-10-12-14-19-52(74)66-55(60(4,5)6)58(77)70-37-46(72)34-49(70)57(76)61-35-41-20-22-42(23-21-41)54-40(3)63-38-79-54/h8,16-18,20-25,31-33,36,38,46,49,55,72H,1,9-15,19,26-30,34-35,37H2,2-7H3,(H,61,76)(H,64,73)(H,66,74)(H,62,65,67)/t46-,49+,55-/m1/s1
InChIKeyWWVCWKWNVMYOAL-CKCQHBCRSA-N
MW1094.40 g/mol
LogP8.45
Rot. Bonds23

About (2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162663717) has the molecular formula C60H75N11O7S and a molecular weight of 1094.40 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-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-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162663717
Molecular FormulaC60H75N11O7S
Molecular Weight1094.40 g/mol
Exact Mass1093.56
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-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(CCCCCCCCCC(=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/C60H75N11O7S/c1-8-51(73)64-43-17-16-18-45(32-43)71-53(75)31-39(2)47-36-62-59(67-56(47)71)65-48-25-24-44(33-50(48)78-7)69-29-27-68(28-30-69)26-15-13-11-9-10-12-14-19-52(74)66-55(60(4,5)6)58(77)70-37-46(72)34-49(70)57(76)61-35-41-20-22-42(23-21-41)54-40(3)63-38-79-54/h8,16-18,20-25,31-33,36,38,46,49,55,72H,1,9-15,19,26-30,34-35,37H2,2-7H3,(H,61,76)(H,64,73)(H,66,74)(H,62,65,67)/t46-,49+,55-/m1/s1
InChIKeyWWVCWKWNVMYOAL-CKCQHBCRSA-N
XLogP8.45
TPSA216.25 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.40
LogP ≤ 58.45
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-[10-[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]decanoylamino]-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-[10-[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]decanoylamino]-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-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162663717) is (2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-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-[10-[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]decanoylamino]-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-[10-[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]decanoylamino]-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(CCCCCCCCCC(=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-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WWVCWKWNVMYOAL-CKCQHBCRSA-N. The full InChI is InChI=1S/C60H75N11O7S/c1-8-51(73)64-43-17-16-18-45(32-43)71-53(75)31-39(2)47-36-62-59(67-56(47)71)65-48-25-24-44(33-50(48)78-7)69-29-27-68(28-30-69)26-15-13-11-9-10-12-14-19-52(74)66-55(60(4,5)6)58(77)70-37-46(72)34-49(70)57(76)61-35-41-20-22-42(23-21-41)54-40(3)63-38-79-54/h8,16-18,20-25,31-33,36,38,46,49,55,72H,1,9-15,19,26-30,34-35,37H2,2-7H3,(H,61,76)(H,64,73)(H,66,74)(H,62,65,67)/t46-,49+,55-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1094.40 g/mol, XLogP of 8.45, 23 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-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162663717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).