4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid

C44H61F2N7O9S — CID 166667599

About 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid

4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 166667599) has the molecular formula C44H61F2N7O9S and a molecular weight of 902.07 g/mol. Its IUPAC name is 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 166667599
• Molecular Formula: C44H61F2N7O9S
• Molecular Weight: 902.07 g/mol
• Exact Mass: 901.42
• IUPAC Name: 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C44H61F2N7O9S/c1-26(2)39(51-36(55)21-48-35(54)15-16-38(57)58)42(60)49-27(3)41(59)50-33(43(61)62)24-63-25-37(56)53(18-10-17-47)40(44(4,5)6)34-19-29(31-20-30(45)13-14-32(31)46)23-52(34)22-28-11-8-7-9-12-28/h7-9,11-14,19-20,23,26-27,33,36,39-40,51,55H,10,15-18,21-22,24-25,47H2,1-6H3,(H,48,54)(H,49,60)(H,50,59)(H,57,58)(H,61,62)/t27-,33-,36?,39-,40-/m0/s1
• InChIKey: LPKPGCBOWYRMEF-WGOQKMGLSA-N
• XLogP: 3.47
• TPSA: 245.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.07
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 166667599) is 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is LPKPGCBOWYRMEF-WGOQKMGLSA-N. The full InChI is InChI=1S/C44H61F2N7O9S/c1-26(2)39(51-36(55)21-48-35(54)15-16-38(57)58)42(60)49-27(3)41(59)50-33(43(61)62)24-63-25-37(56)53(18-10-17-47)40(44(4,5)6)34-19-29(31-20-30(45)13-14-32(31)46)23-52(34)22-28-11-8-7-9-12-28/h7-9,11-14,19-20,23,26-27,33,36,39-40,51,55H,10,15-18,21-22,24-25,47H2,1-6H3,(H,48,54)(H,49,60)(H,50,59)(H,57,58)(H,61,62)/t27-,33-,36?,39-,40-/m0/s1.

What are the key properties of 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid?

4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 902.07 g/mol, XLogP of 3.47, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2S)-1-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166667599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).