2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C40H43ClN6O5S2 — CID 59435662

IUPAC2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILES[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H43ClN6O5S2/c1-25(2)21-32(45-39(49)52-40(3,4)5)38(48)51-20-19-50-30-15-11-26(12-16-30)33-31(22-42)37(46-35(34(33)43-6)47-17-7-8-18-47)54-24-29-23-53-36(44-29)27-9-13-28(41)14-10-27/h9-16,23,25,32H,7-8,17-21,24H2,1-5H3,(H,45,49)/t32-/m0/s1
InChIKeyDZXNVKCUIQAJKA-YTTGMZPUSA-N
MW787.41 g/mol
LogP9.70
Rot. Bonds14

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 59435662) has the molecular formula C40H43ClN6O5S2 and a molecular weight of 787.41 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID59435662
Molecular FormulaC40H43ClN6O5S2
Molecular Weight787.41 g/mol
Exact Mass786.24
IUPAC Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILES[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H43ClN6O5S2/c1-25(2)21-32(45-39(49)52-40(3,4)5)38(48)51-20-19-50-30-15-11-26(12-16-30)33-31(22-42)37(46-35(34(33)43-6)47-17-7-8-18-47)54-24-29-23-53-36(44-29)27-9-13-28(41)14-10-27/h9-16,23,25,32H,7-8,17-21,24H2,1-5H3,(H,45,49)/t32-/m0/s1
InChIKeyDZXNVKCUIQAJKA-YTTGMZPUSA-N
XLogP9.70
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.41
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 59435662) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is [C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is DZXNVKCUIQAJKA-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H43ClN6O5S2/c1-25(2)21-32(45-39(49)52-40(3,4)5)38(48)51-20-19-50-30-15-11-26(12-16-30)33-31(22-42)37(46-35(34(33)43-6)47-17-7-8-18-47)54-24-29-23-53-36(44-29)27-9-13-28(41)14-10-27/h9-16,23,25,32H,7-8,17-21,24H2,1-5H3,(H,45,49)/t32-/m0/s1.
What are the key properties of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 787.41 g/mol, XLogP of 9.70, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 59435662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).