1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid

About 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid (PubChem CID 148598005) has the molecular formula C41H50N4O5S and a molecular weight of 710.94 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name	1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
PubChem CID	148598005
Molecular Formula	C41H50N4O5S
Molecular Weight	710.94 g/mol
Exact Mass	710.35
IUPAC Name	1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
SMILES	CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCCC4C(=O)O)cc3)nc2)cc1
InChI	InChI=1S/C41H50N4O5S/c1-5-6-7-8-11-24-50-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(39(47)45-23-10-9-12-34(45)40(48)49)44-38(46)35-21-22-36(51-35)41(2,3)4/h13-22,26-27,33-34H,5-12,23-25H2,1-4H3,(H,44,46)(H,48,49)/t33-,34?/m0/s1
InChIKey	NBYHZJHFHORROV-CDRRMRQFSA-N
XLogP	8.33
TPSA	121.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid (CID 148598005) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCCC4C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

The InChIKey is NBYHZJHFHORROV-CDRRMRQFSA-N. The full InChI is InChI=1S/C41H50N4O5S/c1-5-6-7-8-11-24-50-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(39(47)45-23-10-9-12-34(45)40(48)49)44-38(46)35-21-22-36(51-35)41(2,3)4/h13-22,26-27,33-34H,5-12,23-25H2,1-4H3,(H,44,46)(H,48,49)/t33-,34?/m0/s1.

What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 710.94 g/mol, XLogP of 8.33, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 148598005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).