(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

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).