(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C29H37BrN2O6S — CID 23645232

About (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 23645232) has the molecular formula C29H37BrN2O6S and a molecular weight of 621.59 g/mol. Its IUPAC name is (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 23645232
• Molecular Formula: C29H37BrN2O6S
• Molecular Weight: 621.59 g/mol
• Exact Mass: 620.16
• IUPAC Name: (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: CCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
• InChI: InChI=1S/C29H37BrN2O6S/c1-5-9-21(22-14-20(30)12-13-25(22)38-4)28(36)32-27(18(2)3)29(37)31-23(15-26(34)35)24(33)17-39-16-19-10-7-6-8-11-19/h6-8,10-14,18,21,23,27H,5,9,15-17H2,1-4H3,(H,31,37)(H,32,36)(H,34,35)/t21-,23-,27-/m0/s1
• InChIKey: IDLVJTHDMSCUEV-MYIHVTGJSA-N
• XLogP: 4.94
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 23645232) is (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is CCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC.

What is the InChIKey of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is IDLVJTHDMSCUEV-MYIHVTGJSA-N. The full InChI is InChI=1S/C29H37BrN2O6S/c1-5-9-21(22-14-20(30)12-13-25(22)38-4)28(36)32-27(18(2)3)29(37)31-23(15-26(34)35)24(33)17-39-16-19-10-7-6-8-11-19/h6-8,10-14,18,21,23,27H,5,9,15-17H2,1-4H3,(H,31,37)(H,32,36)(H,34,35)/t21-,23-,27-/m0/s1.

What are the key properties of (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 621.59 g/mol, XLogP of 4.94, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 23645232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).