5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C29H33N3O7S — CID 123626823

About 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 123626823) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123626823
• Molecular Formula: C29H33N3O7S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.20
• IUPAC Name: 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC1=CCC(c2cc(-c3ccccc3)cs2)C=C1
• InChI: InChI=1S/C29H33N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9,16-17,20,22-23H,8,10-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)
• InChIKey: GYYCFQKFKGNHFB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 123626823) is 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC1=CCC(c2cc(-c3ccccc3)cs2)C=C1.

What is the InChIKey of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GYYCFQKFKGNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9,16-17,20,22-23H,8,10-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37).

What are the key properties of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 567.66 g/mol, XLogP of 3.35, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123626823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).