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

C41H55F2N7O8S2 — CID 121412784

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

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 121412784) has the molecular formula C41H55F2N7O8S2 and a molecular weight of 876.06 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 121412784
• Molecular Formula: C41H55F2N7O8S2
• Molecular Weight: 876.06 g/mol
• Exact Mass: 875.35
• IUPAC Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)NCCNC(=O)CNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C41H55F2N7O8S2/c1-41(2,3)38(32-18-27(29-19-28(42)10-11-30(29)43)23-49(32)22-26-8-5-4-6-9-26)50(16-7-13-44)37(54)25-59-17-12-34(51)46-14-15-47-36(53)21-48-35(52)20-33(40(57)58)60-24-31(45)39(55)56/h4-6,8-11,18-19,23,31,33,38H,7,12-17,20-22,24-25,44-45H2,1-3H3,(H,46,51)(H,47,53)(H,48,52)(H,55,56)(H,57,58)/t31-,33?,38-/m0/s1
• InChIKey: YJDXZFSTRMQCEK-UKZIXPBESA-N
• XLogP: 3.21
• TPSA: 239.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.06
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 121412784) is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is YJDXZFSTRMQCEK-UKZIXPBESA-N. The full InChI is InChI=1S/C41H55F2N7O8S2/c1-41(2,3)38(32-18-27(29-19-28(42)10-11-30(29)43)23-49(32)22-26-8-5-4-6-9-26)50(16-7-13-44)37(54)25-59-17-12-34(51)46-14-15-47-36(53)21-48-35(52)20-33(40(57)58)60-24-31(45)39(55)56/h4-6,8-11,18-19,23,31,33,38H,7,12-17,20-22,24-25,44-45H2,1-3H3,(H,46,51)(H,47,53)(H,48,52)(H,55,56)(H,57,58)/t31-,33?,38-/m0/s1.

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

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 876.06 g/mol, XLogP of 3.21, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 121412784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).