(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

C53H79N5O12S — CID 158749431

IUPAC(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
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(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C53H79N5O12S/c1-10-34(4)49(55(6)53(66)40(33(2)3)31-43(60)50-37-22-23-39(29-37)58(50)47(63)21-15-12-16-26-57-45(61)24-25-46(57)62)44(69-7)32-48(64)56-27-17-20-41(56)51(70-8)35(5)42(59)30-38(52(65)54-71(9,67)68)28-36-18-13-11-14-19-36/h11,13-14,18-19,24-25,33-35,37-41,44,49-51H,10,12,15-17,20-23,26-32H2,1-9H3,(H,54,65)/t34-,35-,37-,38+,39+,40-,41-,44+,49-,50-,51+/m0/s1
InChIKeyKJAXOTHRIAFIIQ-DPXUSQLISA-N
MW1010.30 g/mol
LogP4.90
Rot. Bonds28

About (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

(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 (PubChem CID 158749431) has the molecular formula C53H79N5O12S and a molecular weight of 1010.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158749431
Molecular FormulaC53H79N5O12S
Molecular Weight1010.30 g/mol
Exact Mass1009.54
IUPAC Name(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
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(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C53H79N5O12S/c1-10-34(4)49(55(6)53(66)40(33(2)3)31-43(60)50-37-22-23-39(29-37)58(50)47(63)21-15-12-16-26-57-45(61)24-25-46(57)62)44(69-7)32-48(64)56-27-17-20-41(56)51(70-8)35(5)42(59)30-38(52(65)54-71(9,67)68)28-36-18-13-11-14-19-36/h11,13-14,18-19,24-25,33-35,37-41,44,49-51H,10,12,15-17,20-23,26-32H2,1-9H3,(H,54,65)/t34-,35-,37-,38+,39+,40-,41-,44+,49-,50-,51+/m0/s1
InChIKeyKJAXOTHRIAFIIQ-DPXUSQLISA-N
XLogP4.90
TPSA214.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.30
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
CID 122636883
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-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-4-oxohexanoic acid
CID 162023437
[1-[[3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxy-oxophosphanium
CID 139423915
(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-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
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
(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 158944473
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 157190561
[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid
CID 162109931
butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid
CID 158310811
N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide
CID 158684369
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(1R,3S,4S)-2-(6-aminohexanoyl)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118175032

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is KJAXOTHRIAFIIQ-DPXUSQLISA-N. The full InChI is InChI=1S/C53H79N5O12S/c1-10-34(4)49(55(6)53(66)40(33(2)3)31-43(60)50-37-22-23-39(29-37)58(50)47(63)21-15-12-16-26-57-45(61)24-25-46(57)62)44(69-7)32-48(64)56-27-17-20-41(56)51(70-8)35(5)42(59)30-38(52(65)54-71(9,67)68)28-36-18-13-11-14-19-36/h11,13-14,18-19,24-25,33-35,37-41,44,49-51H,10,12,15-17,20-23,26-32H2,1-9H3,(H,54,65)/t34-,35-,37-,38+,39+,40-,41-,44+,49-,50-,51+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1010.30 g/mol, XLogP of 4.90, 28 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158749431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).