(2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C35H44N6O4S — CID 10627964

About (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10627964) has the molecular formula C35H44N6O4S and a molecular weight of 644.84 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 10627964
• Molecular Formula: C35H44N6O4S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.31
• IUPAC Name: (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1
• InChI: InChI=1S/C35H44N6O4S/c1-4-25(2)32(39-33(42)18-29-19-37-24-41(29)20-26-12-15-36-16-13-26)22-40(23-34(43)38-31(35(44)45)14-17-46-3)21-28-10-7-9-27-8-5-6-11-30(27)28/h5-13,15-16,19,24-25,31-32H,4,14,17-18,20-23H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t25-,31-,32+/m0/s1
• InChIKey: DHUULRFMFRMVOC-FWGANANOSA-N
• XLogP: 4.38
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 10627964) is (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccncc1.

What is the InChIKey of (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is DHUULRFMFRMVOC-FWGANANOSA-N. The full InChI is InChI=1S/C35H44N6O4S/c1-4-25(2)32(39-33(42)18-29-19-37-24-41(29)20-26-12-15-36-16-13-26)22-40(23-34(43)38-31(35(44)45)14-17-46-3)21-28-10-7-9-27-8-5-6-11-30(27)28/h5-13,15-16,19,24-25,31-32H,4,14,17-18,20-23H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t25-,31-,32+/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 644.84 g/mol, XLogP of 4.38, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10627964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).