1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

C38H44N4O6S2 — CID 135264564

IUPAC1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESC=C(/C=C\C(=C/C)c1cnc(-c2ccc(C[C@H](NC(=O)c3ccc(S(C)(=O)=O)s3)C(=O)N3CC(C(=O)O)C3)cc2)nc1)C1CCC(CC)CC1
InChIInChI=1S/C38H44N4O6S2/c1-5-25-8-13-28(14-9-25)24(3)7-12-27(6-2)30-20-39-35(40-21-30)29-15-10-26(11-16-29)19-32(37(44)42-22-31(23-42)38(45)46)41-36(43)33-17-18-34(49-33)50(4,47)48/h6-7,10-12,15-18,20-21,25,28,31-32H,3,5,8-9,13-14,19,22-23H2,1-2,4H3,(H,41,43)(H,45,46)/b12-7-,27-6+/t25?,28?,32-/m0/s1
InChIKeyCDGKTKVZUSKOIX-GWJFNILUSA-N
MW716.93 g/mol
LogP6.22
Rot. Bonds13

About 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 135264564) has the molecular formula C38H44N4O6S2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID135264564
Molecular FormulaC38H44N4O6S2
Molecular Weight716.93 g/mol
Exact Mass716.27
IUPAC Name1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
SMILESC=C(/C=C\C(=C/C)c1cnc(-c2ccc(C[C@H](NC(=O)c3ccc(S(C)(=O)=O)s3)C(=O)N3CC(C(=O)O)C3)cc2)nc1)C1CCC(CC)CC1
InChIInChI=1S/C38H44N4O6S2/c1-5-25-8-13-28(14-9-25)24(3)7-12-27(6-2)30-20-39-35(40-21-30)29-15-10-26(11-16-29)19-32(37(44)42-22-31(23-42)38(45)46)41-36(43)33-17-18-34(49-33)50(4,47)48/h6-7,10-12,15-18,20-21,25,28,31-32H,3,5,8-9,13-14,19,22-23H2,1-2,4H3,(H,41,43)(H,45,46)/b12-7-,27-6+/t25?,28?,32-/m0/s1
InChIKeyCDGKTKVZUSKOIX-GWJFNILUSA-N
XLogP6.22
TPSA146.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid (CID 135264564) is 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is C=C(/C=C\C(=C/C)c1cnc(-c2ccc(C[C@H](NC(=O)c3ccc(S(C)(=O)=O)s3)C(=O)N3CC(C(=O)O)C3)cc2)nc1)C1CCC(CC)CC1.
What is the InChIKey of 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is CDGKTKVZUSKOIX-GWJFNILUSA-N. The full InChI is InChI=1S/C38H44N4O6S2/c1-5-25-8-13-28(14-9-25)24(3)7-12-27(6-2)30-20-39-35(40-21-30)29-15-10-26(11-16-29)19-32(37(44)42-22-31(23-42)38(45)46)41-36(43)33-17-18-34(49-33)50(4,47)48/h6-7,10-12,15-18,20-21,25,28,31-32H,3,5,8-9,13-14,19,22-23H2,1-2,4H3,(H,41,43)(H,45,46)/b12-7-,27-6+/t25?,28?,32-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 716.93 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-[5-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4,6-trien-3-yl]pyrimidin-2-yl]phenyl]-2-[(5-methylsulfonylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135264564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).