(2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid
C35H44BrF2N5O4S — CID 151724155
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)N[C@H](CNC=CBr)C(=O)O
InChIInChI=1S/C35H44BrF2N5O4S/c1-35(2,3)33(30-18-25(27-19-26(37)10-11-28(27)38)22-42(30)21-24-8-5-4-6-9-24)43(16-7-14-39)32(45)23-48-17-12-31(44)41-29(34(46)47)20-40-15-13-36/h4-6,8-11,13,15,18-19,22,29,33,40H,7,12,14,16-17,20-21,23,39H2,1-3H3,(H,41,44)(H,46,47)/t29-,33+/m1/s1
InChIKeyRJFGGQOSZXRCJM-CPBHLAHYSA-N
MW748.74 g/mol
LogP5.89
Rot. Bonds18
About (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid
(2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid (PubChem CID 151724155) has the molecular formula C35H44BrF2N5O4S and a molecular weight of 748.74 g/mol. Its IUPAC name is (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid |
|---|---|
| PubChem CID | 151724155 |
| Molecular Formula | C35H44BrF2N5O4S |
| Molecular Weight | 748.74 g/mol |
| Exact Mass | 747.23 |
| IUPAC Name | (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid |
| SMILES | CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)N[C@H](CNC=CBr)C(=O)O |
| InChI | InChI=1S/C35H44BrF2N5O4S/c1-35(2,3)33(30-18-25(27-19-26(37)10-11-28(27)38)22-42(30)21-24-8-5-4-6-9-24)43(16-7-14-39)32(45)23-48-17-12-31(44)41-29(34(46)47)20-40-15-13-36/h4-6,8-11,13,15,18-19,22,29,33,40H,7,12,14,16-17,20-21,23,39H2,1-3H3,(H,41,44)(H,46,47)/t29-,33+/m1/s1 |
| InChIKey | RJFGGQOSZXRCJM-CPBHLAHYSA-N |
| XLogP | 5.89 |
| TPSA | 129.69 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 748.74 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?
The IUPAC name of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid (CID 151724155) is (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid.
What is the SMILES notation for (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?
The canonical SMILES for (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)N[C@H](CNC=CBr)C(=O)O.
What is the InChIKey of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?
The InChIKey is RJFGGQOSZXRCJM-CPBHLAHYSA-N. The full InChI is InChI=1S/C35H44BrF2N5O4S/c1-35(2,3)33(30-18-25(27-19-26(37)10-11-28(27)38)22-42(30)21-24-8-5-4-6-9-24)43(16-7-14-39)32(45)23-48-17-12-31(44)41-29(34(46)47)20-40-15-13-36/h4-6,8-11,13,15,18-19,22,29,33,40H,7,12,14,16-17,20-21,23,39H2,1-3H3,(H,41,44)(H,46,47)/t29-,33+/m1/s1.
What are the key properties of (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid?
(2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid has a molecular weight of 748.74 g/mol, XLogP of 5.89, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(2-bromoethenylamino)propanoic acid is sourced from PubChem (CID 151724155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 151724155 — identifiers, structure, computed properties (public domain)
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