4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid

C34H42F2N4O6S — CID 121428796

About 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid

4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid (PubChem CID 121428796) has the molecular formula C34H42F2N4O6S and a molecular weight of 672.80 g/mol. Its IUPAC name is 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 121428796
• Molecular Formula: C34H42F2N4O6S
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.28
• IUPAC Name: 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C34H42F2N4O6S/c1-34(2,3)32(40(15-7-14-37)30(42)21-47-20-27(33(45)46)38-29(41)12-13-31(43)44)28-16-23(25-17-24(35)10-11-26(25)36)19-39(28)18-22-8-5-4-6-9-22/h4-6,8-11,16-17,19,27,32H,7,12-15,18,20-21,37H2,1-3H3,(H,38,41)(H,43,44)(H,45,46)/t27-,32-/m0/s1
• InChIKey: VVXOEPHPLHGJMY-UCGGBYDDSA-N
• XLogP: 4.91
• TPSA: 154.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid (CID 121428796) is 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is VVXOEPHPLHGJMY-UCGGBYDDSA-N. The full InChI is InChI=1S/C34H42F2N4O6S/c1-34(2,3)32(40(15-7-14-37)30(42)21-47-20-27(33(45)46)38-29(41)12-13-31(43)44)28-16-23(25-17-24(35)10-11-26(25)36)19-39(28)18-22-8-5-4-6-9-22/h4-6,8-11,16-17,19,27,32H,7,12-15,18,20-21,37H2,1-3H3,(H,38,41)(H,43,44)(H,45,46)/t27-,32-/m0/s1.

What are the key properties of 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid?

4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 672.80 g/mol, XLogP of 4.91, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 121428796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).