(2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C63H91N7O11 — CID 147451452

IUPAC(2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
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)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C63H91N7O11/c1-12-43(6)59(68(9)63(78)49(41(2)3)38-52(73)58(42(4)5)67(8)33-22-28-48(71)40-64-54(74)30-20-15-21-34-70-55(75)31-32-56(70)76)53(79-10)39-57(77)69-35-23-29-50(69)60(80-11)44(7)51(72)37-47(36-45-24-16-13-17-25-45)62-66-65-61(81-62)46-26-18-14-19-27-46/h13-14,16-19,24-27,31-32,41-44,47,49-50,53,58-60H,12,15,20-23,28-30,33-40H2,1-11H3,(H,64,74)/t43-,44-,47-,49-,50-,53+,58-,59-,60+/m0/s1
InChIKeyDYDKFSGBRXNPKV-PEPJUFHDSA-N
MW1122.46 g/mol
LogP8.08
Rot. Bonds36

About (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 147451452) has the molecular formula C63H91N7O11 and a molecular weight of 1122.46 g/mol. Its IUPAC name is (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name(2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID147451452
Molecular FormulaC63H91N7O11
Molecular Weight1122.46 g/mol
Exact Mass1121.68
IUPAC Name(2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
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)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C63H91N7O11/c1-12-43(6)59(68(9)63(78)49(41(2)3)38-52(73)58(42(4)5)67(8)33-22-28-48(71)40-64-54(74)30-20-15-21-34-70-55(75)31-32-56(70)76)53(79-10)39-57(77)69-35-23-29-50(69)60(80-11)44(7)51(72)37-47(36-45-24-16-13-17-25-45)62-66-65-61(81-62)46-26-18-14-19-27-46/h13-14,16-19,24-27,31-32,41-44,47,49-50,53,58-60H,12,15,20-23,28-30,33-40H2,1-11H3,(H,64,74)/t43-,44-,47-,49-,50-,53+,58-,59-,60+/m0/s1
InChIKeyDYDKFSGBRXNPKV-PEPJUFHDSA-N
XLogP8.08
TPSA218.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.46
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide with MolForge

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Related Compounds

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[11-(2,5-dioxopyrrol-1-yl)-8-oxoundecyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 162079780
N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123633662
2-[[3-[1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 123531212
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158023554
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(pentadecyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 158066499
2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 138691926
[4-[7-(2,5-dioxopyrrol-1-yl)-5-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 160847514
4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-6-[(4-methoxycarbonylphenyl)methoxy]-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid
CID 160837756
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-aminooxyhexyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159146108
4-[(E)-3-[[3-[(2S)-1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid
CID 138691912
(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoate
CID 148682963
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 160960677

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 147451452) is (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide 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)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is DYDKFSGBRXNPKV-PEPJUFHDSA-N. The full InChI is InChI=1S/C63H91N7O11/c1-12-43(6)59(68(9)63(78)49(41(2)3)38-52(73)58(42(4)5)67(8)33-22-28-48(71)40-64-54(74)30-20-15-21-34-70-55(75)31-32-56(70)76)53(79-10)39-57(77)69-35-23-29-50(69)60(80-11)44(7)51(72)37-47(36-45-24-16-13-17-25-45)62-66-65-61(81-62)46-26-18-14-19-27-46/h13-14,16-19,24-27,31-32,41-44,47,49-50,53,58-60H,12,15,20-23,28-30,33-40H2,1-11H3,(H,64,74)/t43-,44-,47-,49-,50-,53+,58-,59-,60+/m0/s1.
What are the key properties of (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?
(2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1122.46 g/mol, XLogP of 8.08, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentyl]-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 147451452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).