(2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid

C52H73F2N5O14S2 — CID 158890007

About (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid

(2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid (PubChem CID 158890007) has the molecular formula C52H73F2N5O14S2 and a molecular weight of 1094.31 g/mol. Its IUPAC name is (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid
• PubChem CID: 158890007
• Molecular Formula: C52H73F2N5O14S2
• Molecular Weight: 1094.31 g/mol
• Exact Mass: 1093.46
• IUPAC Name: (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C52H73F2N5O14S2/c1-52(2,3)48(44-26-36(41-27-38(53)12-13-42(41)54)31-58(44)30-35-9-5-4-6-10-35)59(16-8-15-55)46(62)34-74-32-37(50(66)67)25-39(60)14-18-71-20-22-73-24-23-72-21-19-70-17-7-11-40(61)29-57-49(65)45(28-47(63)64)75-33-43(56)51(68)69/h4-6,9-10,12-13,26-27,31,37,43,45,48H,7-8,11,14-25,28-30,32-34,55-56H2,1-3H3,(H,57,65)(H,63,64)(H,66,67)(H,68,69)/t37-,43-,45?,48-/m0/s1
• InChIKey: MNLHJQCCKARXKB-CXVZVABQSA-N
• XLogP: 5.05
• TPSA: 289.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1094.31
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

The IUPAC name of (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid (CID 158890007) is (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid.

What is the SMILES notation for (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

The canonical SMILES for (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

The InChIKey is MNLHJQCCKARXKB-CXVZVABQSA-N. The full InChI is InChI=1S/C52H73F2N5O14S2/c1-52(2,3)48(44-26-36(41-27-38(53)12-13-42(41)54)31-58(44)30-35-9-5-4-6-10-35)59(16-8-15-55)46(62)34-74-32-37(50(66)67)25-39(60)14-18-71-20-22-73-24-23-72-21-19-70-17-7-11-40(61)29-57-49(65)45(28-47(63)64)75-33-43(56)51(68)69/h4-6,9-10,12-13,26-27,31,37,43,45,48H,7-8,11,14-25,28-30,32-34,55-56H2,1-3H3,(H,57,65)(H,63,64)(H,66,67)(H,68,69)/t37-,43-,45?,48-/m0/s1.

What are the key properties of (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid?

(2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid has a molecular weight of 1094.31 g/mol, XLogP of 5.05, 40 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[2-[2-[2-[5-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3-carboxypropanoyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxohexanoic acid is sourced from PubChem (CID 158890007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).