(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate

C50H80N6O11 — CID 158504312

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC(=O)ON1C(=O)CCC1=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C50H80N6O11/c1-13-33(6)46(54(10)50(64)36(31(2)3)29-39(57)45(32(4)5)53(8)9)40(65-11)30-43(60)55-27-19-22-38(55)47(66-12)34(7)48(62)52-37(28-35-20-15-14-16-21-35)49(63)51-26-18-17-23-44(61)67-56-41(58)24-25-42(56)59/h14-16,20-21,31-34,36-38,40,45-47H,13,17-19,22-30H2,1-12H3,(H,51,63)(H,52,62)/t33?,34-,36+,37+,38+,40-,45+,46+,47-/m1/s1
InChIKeyDMTPAFZLUKKOAW-WRJJZOAWSA-N
MW941.22 g/mol
LogP4.35
Rot. Bonds28

About (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate (PubChem CID 158504312) has the molecular formula C50H80N6O11 and a molecular weight of 941.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
PubChem CID158504312
Molecular FormulaC50H80N6O11
Molecular Weight941.22 g/mol
Exact Mass940.59
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC(=O)ON1C(=O)CCC1=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C50H80N6O11/c1-13-33(6)46(54(10)50(64)36(31(2)3)29-39(57)45(32(4)5)53(8)9)40(65-11)30-43(60)55-27-19-22-38(55)47(66-12)34(7)48(62)52-37(28-35-20-15-14-16-21-35)49(63)51-26-18-17-23-44(61)67-56-41(58)24-25-42(56)59/h14-16,20-21,31-34,36-38,40,45-47H,13,17-19,22-30H2,1-12H3,(H,51,63)(H,52,62)/t33?,34-,36+,37+,38+,40-,45+,46+,47-/m1/s1
InChIKeyDMTPAFZLUKKOAW-WRJJZOAWSA-N
XLogP4.35
TPSA201.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.22
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine
CID 167672034
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 148790599
3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-aminopropanoate
CID 71140516
2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 87277112
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-(4-aminophenyl)propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 146428975
N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide
CID 157319293
(2S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-3-methyl-4-oxo-4-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]butan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 58185722
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159366087
(2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 158313150
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[(3-aminophenyl)methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 158881429

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate (CID 158504312) is (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC(=O)ON1C(=O)CCC1=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
The InChIKey is DMTPAFZLUKKOAW-WRJJZOAWSA-N. The full InChI is InChI=1S/C50H80N6O11/c1-13-33(6)46(54(10)50(64)36(31(2)3)29-39(57)45(32(4)5)53(8)9)40(65-11)30-43(60)55-27-19-22-38(55)47(66-12)34(7)48(62)52-37(28-35-20-15-14-16-21-35)49(63)51-26-18-17-23-44(61)67-56-41(58)24-25-42(56)59/h14-16,20-21,31-34,36-38,40,45-47H,13,17-19,22-30H2,1-12H3,(H,51,63)(H,52,62)/t33?,34-,36+,37+,38+,40-,45+,46+,47-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate has a molecular weight of 941.22 g/mol, XLogP of 4.35, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate is sourced from PubChem (CID 158504312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).