2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C44H59N11O13 — CID 134827686

IUPAC2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C44H59N11O13/c1-25(56)38(53-41(65)29(50-34(58)21-45)19-27-12-6-3-7-13-27)43(67)48-23-36(60)54-16-9-15-32(54)44(68)55-17-8-14-31(55)42(66)47-22-35(59)51-28(18-26-10-4-2-5-11-26)40(64)52-30(20-33(46)57)39(63)49-24-37(61)62/h2-7,10-13,25,28-32,38,56H,8-9,14-24,45H2,1H3,(H2,46,57)(H,47,66)(H,48,67)(H,49,63)(H,50,58)(H,51,59)(H,52,64)(H,53,65)(H,61,62)/t25-,28+,29+,30+,31+,32+,38+/m1/s1
InChIKeyXWQPJXMTCMEAOH-KSFDDMBTSA-N
MW950.02 g/mol
LogP-4.96
Rot. Bonds24

About 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 134827686) has the molecular formula C44H59N11O13 and a molecular weight of 950.02 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID134827686
Molecular FormulaC44H59N11O13
Molecular Weight950.02 g/mol
Exact Mass949.43
IUPAC Name2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C44H59N11O13/c1-25(56)38(53-41(65)29(50-34(58)21-45)19-27-12-6-3-7-13-27)43(67)48-23-36(60)54-16-9-15-32(54)44(68)55-17-8-14-31(55)42(66)47-22-35(59)51-28(18-26-10-4-2-5-11-26)40(64)52-30(20-33(46)57)39(63)49-24-37(61)62/h2-7,10-13,25,28-32,38,56H,8-9,14-24,45H2,1H3,(H2,46,57)(H,47,66)(H,48,67)(H,49,63)(H,50,58)(H,51,59)(H,52,64)(H,53,65)(H,61,62)/t25-,28+,29+,30+,31+,32+,38+/m1/s1
InChIKeyXWQPJXMTCMEAOH-KSFDDMBTSA-N
XLogP-4.96
TPSA370.96 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.02
LogP ≤ 5-4.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 162856248
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
CID 6400604
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 24887207
(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 44596614
(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10284293
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175725954
2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10809527
(2S)-N-[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanediamide
CID 57340311
(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 132918641
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 91898931
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 10148274
(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 44585685

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 134827686) is 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is XWQPJXMTCMEAOH-KSFDDMBTSA-N. The full InChI is InChI=1S/C44H59N11O13/c1-25(56)38(53-41(65)29(50-34(58)21-45)19-27-12-6-3-7-13-27)43(67)48-23-36(60)54-16-9-15-32(54)44(68)55-17-8-14-31(55)42(66)47-22-35(59)51-28(18-26-10-4-2-5-11-26)40(64)52-30(20-33(46)57)39(63)49-24-37(61)62/h2-7,10-13,25,28-32,38,56H,8-9,14-24,45H2,1H3,(H2,46,57)(H,47,66)(H,48,67)(H,49,63)(H,50,58)(H,51,59)(H,52,64)(H,53,65)(H,61,62)/t25-,28+,29+,30+,31+,32+,38+/m1/s1.
What are the key properties of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 950.02 g/mol, XLogP of -4.96, 24 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 134827686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).