N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide

C39H48N4O4S — CID 155084932

About N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide

N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide (PubChem CID 155084932) has the molecular formula C39H48N4O4S and a molecular weight of 668.90 g/mol. Its IUPAC name is N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide
• PubChem CID: 155084932
• Molecular Formula: C39H48N4O4S
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.34
• IUPAC Name: N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)C)s4)C(=O)N4CC[C@H](CO)C4)cc3)nc2)cc1
• InChI: InChI=1S/C39H48N4O4S/c1-4-5-6-7-8-21-47-33-15-13-30(14-16-33)32-23-40-37(41-24-32)31-11-9-28(10-12-31)22-34(39(46)43-20-19-29(25-43)26-44)42-38(45)36-18-17-35(48-36)27(2)3/h9-18,23-24,27,29,34,44H,4-8,19-22,25-26H2,1-3H3,(H,42,45)/t29-,34-/m0/s1
• InChIKey: FJYLQFZNIQKADA-DODOAAEWSA-N
• XLogP: 7.53
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide?

The IUPAC name of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide (CID 155084932) is N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide?

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

What is the InChIKey of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide?

The InChIKey is FJYLQFZNIQKADA-DODOAAEWSA-N. The full InChI is InChI=1S/C39H48N4O4S/c1-4-5-6-7-8-21-47-33-15-13-30(14-16-33)32-23-40-37(41-24-32)31-11-9-28(10-12-31)22-34(39(46)43-20-19-29(25-43)26-44)42-38(45)36-18-17-35(48-36)27(2)3/h9-18,23-24,27,29,34,44H,4-8,19-22,25-26H2,1-3H3,(H,42,45)/t29-,34-/m0/s1.

What are the key properties of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide?

N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide has a molecular weight of 668.90 g/mol, XLogP of 7.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 155084932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).