N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide

C40H51N7O3S — CID 144758626

About N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide

N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide (PubChem CID 144758626) has the molecular formula C40H51N7O3S and a molecular weight of 709.96 g/mol. Its IUPAC name is N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
• PubChem CID: 144758626
• Molecular Formula: C40H51N7O3S
• Molecular Weight: 709.96 g/mol
• Exact Mass: 709.38
• IUPAC Name: N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](/C(N)=N/N)C4)cc3)nc2)cc1
• InChI: InChI=1S/C40H51N7O3S/c1-5-6-7-8-9-22-50-32-16-14-28(15-17-32)31-24-43-37(44-25-31)29-12-10-27(11-13-29)23-33(39(49)47-21-20-30(26-47)36(41)46-42)45-38(48)34-18-19-35(51-34)40(2,3)4/h10-19,24-25,30,33H,5-9,20-23,26,42H2,1-4H3,(H2,41,46)(H,45,48)/t30-,33?/m0/s1
• InChIKey: CHTGHJDHJZDFJL-JKNLKRECSA-N
• XLogP: 6.94
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.96
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The IUPAC name of N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide (CID 144758626) is N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The canonical SMILES for N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](/C(N)=N/N)C4)cc3)nc2)cc1.

What is the InChIKey of N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The InChIKey is CHTGHJDHJZDFJL-JKNLKRECSA-N. The full InChI is InChI=1S/C40H51N7O3S/c1-5-6-7-8-9-22-50-32-16-14-28(15-17-32)31-24-43-37(44-25-31)29-12-10-27(11-13-29)23-33(39(49)47-21-20-30(26-47)36(41)46-42)45-38(48)34-18-19-35(51-34)40(2,3)4/h10-19,24-25,30,33H,5-9,20-23,26,42H2,1-4H3,(H2,41,46)(H,45,48)/t30-,33?/m0/s1.

What are the key properties of N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide has a molecular weight of 709.96 g/mol, XLogP of 6.94, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3S)-3-[(Z)-C-aminocarbonohydrazonoyl]pyrrolidin-1-yl]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide is sourced from PubChem (CID 144758626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).