(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

C45H54N4O5S — CID 155373718

About (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

(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 (PubChem CID 155373718) has the molecular formula C45H54N4O5S and a molecular weight of 763.02 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155373718
• Molecular Formula: C45H54N4O5S
• Molecular Weight: 763.02 g/mol
• Exact Mass: 762.38
• IUPAC Name: (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
• SMILES: C=C/C=C(\C=C/C)C[C@H](NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(OCCCCCCC)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C45H54N4O5S/c1-7-10-11-12-13-26-54-36-22-20-33(21-23-36)35-29-46-41(47-30-35)34-18-16-32(17-19-34)27-37(48-43(51)39-24-25-40(55-39)45(4,5)6)42(50)49-38(44(52)53)28-31(14-8-2)15-9-3/h8-9,14-25,29-30,37-38H,2,7,10-13,26-28H2,1,3-6H3,(H,48,51)(H,49,50)(H,52,53)/b15-9-,31-14+/t37?,38-/m0/s1
• InChIKey: RFDQWRHECMBRQU-KRJJPGPLSA-N
• XLogP: 9.51
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.02
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C/C=C(\C=C/C)C[C@H](NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(OCCCCCCC)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O.

What is the InChIKey of (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?

The InChIKey is RFDQWRHECMBRQU-KRJJPGPLSA-N. The full InChI is InChI=1S/C45H54N4O5S/c1-7-10-11-12-13-26-54-36-22-20-33(21-23-36)35-29-46-41(47-30-35)34-18-16-32(17-19-34)27-37(48-43(51)39-24-25-40(55-39)45(4,5)6)42(50)49-38(44(52)53)28-31(14-8-2)15-9-3/h8-9,14-25,29-30,37-38H,2,7,10-13,26-28H2,1,3-6H3,(H,48,51)(H,49,50)(H,52,53)/b15-9-,31-14+/t37?,38-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 763.02 g/mol, XLogP of 9.51, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155373718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).