(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide
C50H71N9O10S — CID 157212891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)[C@@H](Cc1nccc(C)n1)C(C)C
InChIInChI=1S/C50H71N9O10S/c1-10-33(4)47(56(7)50(65)39(32(2)3)28-43-51-22-21-34(5)52-43)42(68-8)29-46(63)58-24-14-18-40(58)48(69-9)35(6)41(60)27-37(26-36-16-12-11-13-17-36)49(64)54-70(66,67)25-15-23-57-30-38(53-55-57)31-59-44(61)19-20-45(59)62/h11-13,16-17,19-22,30,32-33,35,37,39-40,42,47-48H,10,14-15,18,23-29,31H2,1-9H3,(H,54,64)/t33-,35-,37+,39-,40-,42+,47-,48+/m0/s1
InChIKeyASBXAVILEYMEAB-NOFUXILESA-N
MW990.24 g/mol
LogP3.89
Rot. Bonds27
About (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide (PubChem CID 157212891) has the molecular formula C50H71N9O10S and a molecular weight of 990.24 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide.
Molecular Properties
| Compound Name | (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide |
|---|---|
| PubChem CID | 157212891 |
| Molecular Formula | C50H71N9O10S |
| Molecular Weight | 990.24 g/mol |
| Exact Mass | 989.50 |
| IUPAC Name | (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide |
| SMILES | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)[C@@H](Cc1nccc(C)n1)C(C)C |
| InChI | InChI=1S/C50H71N9O10S/c1-10-33(4)47(56(7)50(65)39(32(2)3)28-43-51-22-21-34(5)52-43)42(68-8)29-46(63)58-24-14-18-40(58)48(69-9)35(6)41(60)27-37(26-36-16-12-11-13-17-36)49(64)54-70(66,67)25-15-23-57-30-38(53-55-57)31-59-44(61)19-20-45(59)62/h11-13,16-17,19-22,30,32-33,35,37,39-40,42,47-48H,10,14-15,18,23-29,31H2,1-9H3,(H,54,64)/t33-,35-,37+,39-,40-,42+,47-,48+/m0/s1 |
| InChIKey | ASBXAVILEYMEAB-NOFUXILESA-N |
| XLogP | 3.89 |
| TPSA | 233.26 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 70 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 990.24 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide?
The IUPAC name of (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide (CID 157212891) is (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide.
What is the SMILES notation for (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide?
The canonical SMILES for (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)[C@@H](Cc1nccc(C)n1)C(C)C.
What is the InChIKey of (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide?
The InChIKey is ASBXAVILEYMEAB-NOFUXILESA-N. The full InChI is InChI=1S/C50H71N9O10S/c1-10-33(4)47(56(7)50(65)39(32(2)3)28-43-51-22-21-34(5)52-43)42(68-8)29-46(63)58-24-14-18-40(58)48(69-9)35(6)41(60)27-37(26-36-16-12-11-13-17-36)49(64)54-70(66,67)25-15-23-57-30-38(53-55-57)31-59-44(61)19-20-45(59)62/h11-13,16-17,19-22,30,32-33,35,37,39-40,42,47-48H,10,14-15,18,23-29,31H2,1-9H3,(H,54,64)/t33-,35-,37+,39-,40-,42+,47-,48+/m0/s1.
What are the key properties of (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide?
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide has a molecular weight of 990.24 g/mol, XLogP of 3.89, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide is sourced from PubChem (CID 157212891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157212891 — identifiers, structure, computed properties (public domain)
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