(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC(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
InChIInChI=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
InChIKeyMNLHJQCCKARXKB-CXVZVABQSA-N
MW1094.31 g/mol
LogP5.05
Rot. Bonds40
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158890007 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.