methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C34H57N10O13P — CID 138562911

IUPACmethyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC)O[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
InChIInChI=1S/C34H57N10O13P/c1-17(2)12-23(39-32(51)26-10-9-11-44(26)21(6)46)29(48)38-24(13-22-14-36-16-37-22)30(49)40-25(15-45)31(50)41-27(28(35)47)20(5)57-58(54,42-18(3)33(52)55-7)43-19(4)34(53)56-8/h14,16-20,23-27,45H,9-13,15H2,1-8H3,(H2,35,47)(H,36,37)(H,38,48)(H,39,51)(H,40,49)(H,41,50)(H2,42,43,54)/t18-,19-,20+,23-,24-,25-,26-,27-/m0/s1
InChIKeyYKXAFROVGWHPEP-QCALLSBFSA-N
MW844.86 g/mol
LogP-2.76
Rot. Bonds23

About methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 138562911) has the molecular formula C34H57N10O13P and a molecular weight of 844.86 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID138562911
Molecular FormulaC34H57N10O13P
Molecular Weight844.86 g/mol
Exact Mass844.38
IUPAC Namemethyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC)O[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
InChIInChI=1S/C34H57N10O13P/c1-17(2)12-23(39-32(51)26-10-9-11-44(26)21(6)46)29(48)38-24(13-22-14-36-16-37-22)30(49)40-25(15-45)31(50)41-27(28(35)47)20(5)57-58(54,42-18(3)33(52)55-7)43-19(4)34(53)56-8/h14,16-20,23-27,45H,9-13,15H2,1-8H3,(H2,35,47)(H,36,37)(H,38,48)(H,39,51)(H,40,49)(H,41,50)(H2,42,43,54)/t18-,19-,20+,23-,24-,25-,26-,27-/m0/s1
InChIKeyYKXAFROVGWHPEP-QCALLSBFSA-N
XLogP-2.76
TPSA331.67 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.86
LogP ≤ 5-2.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Related Compounds

[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
CID 75311796
[(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate
CID 138562883
[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methyl-4-oxobutyl]phosphonic acid
CID 90166981
(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 90166768
[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid
CID 102299367
3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
CID 90167037
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11606423
[(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate
CID 163595776
[4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
CID 123920849
[(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
CID 90166736
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238438
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18742870

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 138562911) is methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC)O[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O.
What is the InChIKey of methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is YKXAFROVGWHPEP-QCALLSBFSA-N. The full InChI is InChI=1S/C34H57N10O13P/c1-17(2)12-23(39-32(51)26-10-9-11-44(26)21(6)46)29(48)38-24(13-22-14-36-16-37-22)30(49)40-25(15-45)31(50)41-27(28(35)47)20(5)57-58(54,42-18(3)33(52)55-7)43-19(4)34(53)56-8/h14,16-20,23-27,45H,9-13,15H2,1-8H3,(H2,35,47)(H,36,37)(H,38,48)(H,39,51)(H,40,49)(H,41,50)(H2,42,43,54)/t18-,19-,20+,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 844.86 g/mol, XLogP of -2.76, 23 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl]oxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 138562911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).