(2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide

C51H73N9O9S — CID 159250033

IUPAC(2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide
SMILESC=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2nccc(C)n2)C(C)C)Cc2ccccc2)nn1
InChIInChI=1S/C51H73N9O9S/c1-11-34(4)48(57(8)51(65)41(33(2)3)29-45-52-23-22-35(5)53-45)44(68-9)30-47(63)59-25-15-19-42(59)49(69-10)37(7)43(61)28-39(27-38-17-13-12-14-18-38)50(64)55-70(66,67)26-16-24-58-31-40(54-56-58)32-60-36(6)20-21-46(60)62/h12-14,17-18,20-23,31,33-34,37,39,41-42,44,48-49H,6,11,15-16,19,24-30,32H2,1-5,7-10H3,(H,55,64)/t34-,37-,39+,41-,42-,44+,48-,49+/m0/s1
InChIKeySYINLGFJPBSHMS-ONOIXIBNSA-N
MW988.27 g/mol
LogP4.88
Rot. Bonds27

About (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide

(2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide (PubChem CID 159250033) has the molecular formula C51H73N9O9S and a molecular weight of 988.27 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide
PubChem CID159250033
Molecular FormulaC51H73N9O9S
Molecular Weight988.27 g/mol
Exact Mass987.53
IUPAC Name(2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide
SMILESC=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2nccc(C)n2)C(C)C)Cc2ccccc2)nn1
InChIInChI=1S/C51H73N9O9S/c1-11-34(4)48(57(8)51(65)41(33(2)3)29-45-52-23-22-35(5)53-45)44(68-9)30-47(63)59-25-15-19-42(59)49(69-10)37(7)43(61)28-39(27-38-17-13-12-14-18-38)50(64)55-70(66,67)26-16-24-58-31-40(54-56-58)32-60-36(6)20-21-46(60)62/h12-14,17-18,20-23,31,33-34,37,39,41-42,44,48-49H,6,11,15-16,19,24-30,32H2,1-5,7-10H3,(H,55,64)/t34-,37-,39+,41-,42-,44+,48-,49+/m0/s1
InChIKeySYINLGFJPBSHMS-ONOIXIBNSA-N
XLogP4.88
TPSA216.19 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide with MolForge

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Related Compounds

(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
(2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;bis([(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid);methane
CID 159250032
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide
CID 159147983
(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134576765
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid
CID 160653508
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 162095881
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158749431
3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 144975482
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158850589
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide
CID 159867212
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 159231826
(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[(1-tert-butyltriazol-4-yl)methylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 161082517

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide?
The IUPAC name of (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide (CID 159250033) is (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide.
What is the SMILES notation for (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide?
The canonical SMILES for (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide is C=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2nccc(C)n2)C(C)C)Cc2ccccc2)nn1.
What is the InChIKey of (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide?
The InChIKey is SYINLGFJPBSHMS-ONOIXIBNSA-N. The full InChI is InChI=1S/C51H73N9O9S/c1-11-34(4)48(57(8)51(65)41(33(2)3)29-45-52-23-22-35(5)53-45)44(68-9)30-47(63)59-25-15-19-42(59)49(69-10)37(7)43(61)28-39(27-38-17-13-12-14-18-38)50(64)55-70(66,67)26-16-24-58-31-40(54-56-58)32-60-36(6)20-21-46(60)62/h12-14,17-18,20-23,31,33-34,37,39,41-42,44,48-49H,6,11,15-16,19,24-30,32H2,1-5,7-10H3,(H,55,64)/t34-,37-,39+,41-,42-,44+,48-,49+/m0/s1.
What are the key properties of (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide?
(2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide has a molecular weight of 988.27 g/mol, XLogP of 4.88, 27 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-benzyl-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-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide is sourced from PubChem (CID 159250033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).