5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid

C25H31ClN4O5S — CID 59452257

About 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid

5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 59452257) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 59452257
• Molecular Formula: C25H31ClN4O5S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.17
• IUPAC Name: 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: CN1CCc2ccc(NC(=O)[C@@H](CCNC(=O)CCCC(=O)O)NC(=O)c3ccc(Cl)s3)cc2CC1
• InChI: InChI=1S/C25H31ClN4O5S/c1-30-13-10-16-5-6-18(15-17(16)11-14-30)28-24(34)19(29-25(35)20-7-8-21(26)36-20)9-12-27-22(31)3-2-4-23(32)33/h5-8,15,19H,2-4,9-14H2,1H3,(H,27,31)(H,28,34)(H,29,35)(H,32,33)/t19-/m1/s1
• InChIKey: BLTQJXWQPOIZFB-LJQANCHMSA-N
• XLogP: 2.93
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid (CID 59452257) is 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid is CN1CCc2ccc(NC(=O)[C@@H](CCNC(=O)CCCC(=O)O)NC(=O)c3ccc(Cl)s3)cc2CC1.

What is the InChIKey of 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is BLTQJXWQPOIZFB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-30-13-10-16-5-6-18(15-17(16)11-14-30)28-24(34)19(29-25(35)20-7-8-21(26)36-20)9-12-27-22(31)3-2-4-23(32)33/h5-8,15,19H,2-4,9-14H2,1H3,(H,27,31)(H,28,34)(H,29,35)(H,32,33)/t19-/m1/s1.

What are the key properties of 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 535.07 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59452257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).