(2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H79ClN9O7PS — CID 160517623

About (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 160517623) has the molecular formula C64H79ClN9O7PS and a molecular weight of 1184.89 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 160517623
• Molecular Formula: C64H79ClN9O7PS
• Molecular Weight: 1184.89 g/mol
• Exact Mass: 1183.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCc4ccc(CCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C64H79ClN9O7PS/c1-42-60(83-41-68-42)46-20-16-45(17-21-46)38-67-62(78)54-37-51(75)40-74(54)63(79)61(64(2,3)4)70-58(76)24-18-43-12-14-44(15-13-43)19-25-59(77)73-32-30-72(31-33-73)49-26-28-71(29-27-49)50-23-22-47(55(36-50)81-5)35-57-66-39-52(65)53(69-57)34-48-10-8-9-11-56(48)82(6,7)80/h8-17,20-23,36,39,41,49,51,54,61,75H,18-19,24-35,37-38,40H2,1-7H3,(H,67,78)(H,70,76)/t51-,54+,61-/m1/s1
• InChIKey: QTVYPGLJZCRUMQ-ZMSRAUBKSA-N
• XLogP: 8.49
• TPSA: 190.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.89
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 160517623) is (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(N2CCC(N3CCN(C(=O)CCc4ccc(CCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QTVYPGLJZCRUMQ-ZMSRAUBKSA-N. The full InChI is InChI=1S/C64H79ClN9O7PS/c1-42-60(83-41-68-42)46-20-16-45(17-21-46)38-67-62(78)54-37-51(75)40-74(54)63(79)61(64(2,3)4)70-58(76)24-18-43-12-14-44(15-13-43)19-25-59(77)73-32-30-72(31-33-73)49-26-28-71(29-27-49)50-23-22-47(55(36-50)81-5)35-57-66-39-52(65)53(69-57)34-48-10-8-9-11-56(48)82(6,7)80/h8-17,20-23,36,39,41,49,51,54,61,75H,18-19,24-35,37-38,40H2,1-7H3,(H,67,78)(H,70,76)/t51-,54+,61-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1184.89 g/mol, XLogP of 8.49, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[4-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160517623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).