N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide

C78H54N8O4S4 — CID 177393798

IUPACN-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide
SMILESCc1sc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3ccc4cccc5ccc2c3c45)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3ccc4cccc5ccc2c3c45)sc1C
InChIInChI=1S/C78H54N8O4S4/c1-43-65(83-77(91-43)85-73(89)59(41-45-17-7-3-8-18-45)79-71(87)57-39-35-51-31-29-47-25-15-27-49-33-37-55(57)63(51)61(47)49)69-67(81-75(93-69)53-21-11-5-12-22-53)68-70(94-76(82-68)54-23-13-6-14-24-54)66-44(2)92-78(84-66)86-74(90)60(42-46-19-9-4-10-20-46)80-72(88)58-40-36-52-32-30-48-26-16-28-50-34-38-56(58)64(52)62(48)50/h3-40,59-60H,41-42H2,1-2H3,(H,79,87)(H,80,88)(H,83,85,89)(H,84,86,90)/t59-,60-/m1/s1
InChIKeyHYFKBDCGOODYIA-FNSAWIKJSA-N
MW1295.61 g/mol
LogP18.22
Rot. Bonds17

About N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide

N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide (PubChem CID 177393798) has the molecular formula C78H54N8O4S4 and a molecular weight of 1295.61 g/mol. Its IUPAC name is N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide
PubChem CID177393798
Molecular FormulaC78H54N8O4S4
Molecular Weight1295.61 g/mol
Exact Mass1294.32
IUPAC NameN-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide
SMILESCc1sc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3ccc4cccc5ccc2c3c45)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3ccc4cccc5ccc2c3c45)sc1C
InChIInChI=1S/C78H54N8O4S4/c1-43-65(83-77(91-43)85-73(89)59(41-45-17-7-3-8-18-45)79-71(87)57-39-35-51-31-29-47-25-15-27-49-33-37-55(57)63(51)61(47)49)69-67(81-75(93-69)53-21-11-5-12-22-53)68-70(94-76(82-68)54-23-13-6-14-24-54)66-44(2)92-78(84-66)86-74(90)60(42-46-19-9-4-10-20-46)80-72(88)58-40-36-52-32-30-48-26-16-28-50-34-38-56(58)64(52)62(48)50/h3-40,59-60H,41-42H2,1-2H3,(H,79,87)(H,80,88)(H,83,85,89)(H,84,86,90)/t59-,60-/m1/s1
InChIKeyHYFKBDCGOODYIA-FNSAWIKJSA-N
XLogP18.22
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.61
LogP ≤ 518.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide (CID 177393798) is N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide is Cc1sc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3ccc4cccc5ccc2c3c45)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3ccc4cccc5ccc2c3c45)sc1C.
What is the InChIKey of N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide?
The InChIKey is HYFKBDCGOODYIA-FNSAWIKJSA-N. The full InChI is InChI=1S/C78H54N8O4S4/c1-43-65(83-77(91-43)85-73(89)59(41-45-17-7-3-8-18-45)79-71(87)57-39-35-51-31-29-47-25-15-27-49-33-37-55(57)63(51)61(47)49)69-67(81-75(93-69)53-21-11-5-12-22-53)68-70(94-76(82-68)54-23-13-6-14-24-54)66-44(2)92-78(84-66)86-74(90)60(42-46-19-9-4-10-20-46)80-72(88)58-40-36-52-32-30-48-26-16-28-50-34-38-56(58)64(52)62(48)50/h3-40,59-60H,41-42H2,1-2H3,(H,79,87)(H,80,88)(H,83,85,89)(H,84,86,90)/t59-,60-/m1/s1.
What are the key properties of N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide?
N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide has a molecular weight of 1295.61 g/mol, XLogP of 18.22, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[5-methyl-4-[4-[5-[5-methyl-2-[[(2R)-3-phenyl-2-(pyrene-1-carbonylamino)propanoyl]amino]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrene-1-carboxamide is sourced from PubChem (CID 177393798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).