2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid

C42H56N4O5S — CID 145098848

About 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid

2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid (PubChem CID 145098848) has the molecular formula C42H56N4O5S and a molecular weight of 729.00 g/mol. Its IUPAC name is 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid
• PubChem CID: 145098848
• Molecular Formula: C42H56N4O5S
• Molecular Weight: 729.00 g/mol
• Exact Mass: 728.40
• IUPAC Name: 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NCOCc4ccc(C(C)(C)C)s4)C(=O)NC(CCCC)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C42H56N4O5S/c1-6-8-10-11-12-24-51-34-20-18-31(19-21-34)33-26-43-39(44-27-33)32-16-14-30(15-17-32)25-37(40(47)46-36(41(48)49)13-9-7-2)45-29-50-28-35-22-23-38(52-35)42(3,4)5/h14-23,26-27,36-37,45H,6-13,24-25,28-29H2,1-5H3,(H,46,47)(H,48,49)/t36?,37-/m0/s1
• InChIKey: LCUCZIHCJMRIRM-RWXFGYRSSA-N
• XLogP: 8.95
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.00
LogP ≤ 5	8.95
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid?

The IUPAC name of 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid (CID 145098848) is 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NCOCc4ccc(C(C)(C)C)s4)C(=O)NC(CCCC)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid?

The InChIKey is LCUCZIHCJMRIRM-RWXFGYRSSA-N. The full InChI is InChI=1S/C42H56N4O5S/c1-6-8-10-11-12-24-51-34-20-18-31(19-21-34)33-26-43-39(44-27-33)32-16-14-30(15-17-32)25-37(40(47)46-36(41(48)49)13-9-7-2)45-29-50-28-35-22-23-38(52-35)42(3,4)5/h14-23,26-27,36-37,45H,6-13,24-25,28-29H2,1-5H3,(H,46,47)(H,48,49)/t36?,37-/m0/s1.

What are the key properties of 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid?

2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid has a molecular weight of 729.00 g/mol, XLogP of 8.95, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(5-tert-butylthiophen-2-yl)methoxymethylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 145098848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).