methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate

C24H37N7O4S — CID 54558015

About methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 54558015) has the molecular formula C24H37N7O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 54558015
• Molecular Formula: C24H37N7O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.26
• IUPAC Name: methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
• SMILES: CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1ccccc1)NC(=O)Cn1cnnn1
• InChI: InChI=1S/C24H37N7O4S/c1-5-18(2)21(27-23(33)16-31-17-25-28-29-31)14-30(13-19-9-7-6-8-10-19)15-22(32)26-20(11-12-36-4)24(34)35-3/h6-10,17-18,20-21H,5,11-16H2,1-4H3,(H,26,32)(H,27,33)/t18-,20-,21+/m0/s1
• InChIKey: ZONOASBTGGPTGX-SESVDKBCSA-N
• XLogP: 1.12
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate (CID 54558015) is methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate is CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1ccccc1)NC(=O)Cn1cnnn1.

What is the InChIKey of methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is ZONOASBTGGPTGX-SESVDKBCSA-N. The full InChI is InChI=1S/C24H37N7O4S/c1-5-18(2)21(27-23(33)16-31-17-25-28-29-31)14-30(13-19-9-7-6-8-10-19)15-22(32)26-20(11-12-36-4)24(34)35-3/h6-10,17-18,20-21H,5,11-16H2,1-4H3,(H,26,32)(H,27,33)/t18-,20-,21+/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 519.67 g/mol, XLogP of 1.12, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54558015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).