5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid

C43H56N6O6S — CID 145099006

IUPAC5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)C(O)/C(N)=C/C=C\N)cc3)nc2)cc1.O=CO
InChIInChI=1S/C42H54N6O4S.CH2O2/c1-6-7-8-9-10-24-52-33-19-17-30(18-20-33)32-26-45-39(46-27-32)31-15-13-29(14-16-31)25-35(40(50)47-28(2)38(49)34(44)12-11-23-43)48-41(51)36-21-22-37(53-36)42(3,4)5;2-1-3/h11-23,26-28,35,38,49H,6-10,24-25,43-44H2,1-5H3,(H,47,50)(H,48,51);1H,(H,2,3)/b23-11-,34-12-;
InChIKeyZIVAGMFRLKIGHI-CQOMWNMBSA-N
MW785.02 g/mol
LogP6.74
Rot. Bonds18

About 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid

5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid (PubChem CID 145099006) has the molecular formula C43H56N6O6S and a molecular weight of 785.02 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid
PubChem CID145099006
Molecular FormulaC43H56N6O6S
Molecular Weight785.02 g/mol
Exact Mass784.40
IUPAC Name5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)C(O)/C(N)=C/C=C\N)cc3)nc2)cc1.O=CO
InChIInChI=1S/C42H54N6O4S.CH2O2/c1-6-7-8-9-10-24-52-33-19-17-30(18-20-33)32-26-45-39(46-27-32)31-15-13-29(14-16-31)25-35(40(50)47-28(2)38(49)34(44)12-11-23-43)48-41(51)36-21-22-37(53-36)42(3,4)5;2-1-3/h11-23,26-28,35,38,49H,6-10,24-25,43-44H2,1-5H3,(H,47,50)(H,48,51);1H,(H,2,3)/b23-11-,34-12-;
InChIKeyZIVAGMFRLKIGHI-CQOMWNMBSA-N
XLogP6.74
TPSA202.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.02
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid with MolForge

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Related Compounds

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide
CID 144758587
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]pentanoic acid
CID 123320051
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide
CID 144758473
N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
CID 123237258
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 123512480
5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide
CID 144758610
3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclopentane-1-carboxylic acid
CID 123749926
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 123532028
1-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 123689034
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid
CID 123175856
(2S,4Z)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid
CID 155373718
(2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid
CID 135264287

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid?
The IUPAC name of 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid (CID 145099006) is 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid.
What is the SMILES notation for 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid?
The canonical SMILES for 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)C(O)/C(N)=C/C=C\N)cc3)nc2)cc1.O=CO.
What is the InChIKey of 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid?
The InChIKey is ZIVAGMFRLKIGHI-CQOMWNMBSA-N. The full InChI is InChI=1S/C42H54N6O4S.CH2O2/c1-6-7-8-9-10-24-52-33-19-17-30(18-20-33)32-26-45-39(46-27-32)31-15-13-29(14-16-31)25-35(40(50)47-28(2)38(49)34(44)12-11-23-43)48-41(51)36-21-22-37(53-36)42(3,4)5;2-1-3/h11-23,26-28,35,38,49H,6-10,24-25,43-44H2,1-5H3,(H,47,50)(H,48,51);1H,(H,2,3)/b23-11-,34-12-;.
What are the key properties of 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid?
5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid has a molecular weight of 785.02 g/mol, XLogP of 6.74, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-[[(4Z,6Z)-4,7-diamino-3-hydroxyhepta-4,6-dien-2-yl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;formic acid is sourced from PubChem (CID 145099006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).