(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide

C42H71N13O10 — CID 167077339

IUPAC(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide
SMILESCCCC(=O)N[C@@H](CCN)C(=O)NCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CC(C)N([C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC)[C@@H](C)O)C1=O
InChIInChI=1S/C42H71N13O10/c1-5-10-33(57)49-27(13-17-43)36(59)48-23-34(58)50-28(14-18-44)37(60)52-30(22-26-11-8-7-9-12-26)39(62)53-31-21-24(3)55(42(31)65)32(16-20-46)40(63)51-29(15-19-45)38(61)54-35(25(4)56)41(64)47-6-2/h7-9,11-12,24-25,27-32,35,56H,5-6,10,13-23,43-46H2,1-4H3,(H,47,64)(H,48,59)(H,49,57)(H,50,58)(H,51,63)(H,52,60)(H,53,62)(H,54,61)/t24?,25-,27+,28+,29+,30-,31+,32+,35+/m1/s1
InChIKeyUBQKMDWTELPODI-MQMVPPLXSA-N
MW918.11 g/mol
LogP-5.04
Rot. Bonds29

About (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide

(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide (PubChem CID 167077339) has the molecular formula C42H71N13O10 and a molecular weight of 918.11 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide
PubChem CID167077339
Molecular FormulaC42H71N13O10
Molecular Weight918.11 g/mol
Exact Mass917.54
IUPAC Name(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide
SMILESCCCC(=O)N[C@@H](CCN)C(=O)NCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CC(C)N([C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC)[C@@H](C)O)C1=O
InChIInChI=1S/C42H71N13O10/c1-5-10-33(57)49-27(13-17-43)36(59)48-23-34(58)50-28(14-18-44)37(60)52-30(22-26-11-8-7-9-12-26)39(62)53-31-21-24(3)55(42(31)65)32(16-20-46)40(63)51-29(15-19-45)38(61)54-35(25(4)56)41(64)47-6-2/h7-9,11-12,24-25,27-32,35,56H,5-6,10,13-23,43-46H2,1-4H3,(H,47,64)(H,48,59)(H,49,57)(H,50,58)(H,51,63)(H,52,60)(H,53,62)(H,54,61)/t24?,25-,27+,28+,29+,30-,31+,32+,35+/m1/s1
InChIKeyUBQKMDWTELPODI-MQMVPPLXSA-N
XLogP-5.04
TPSA377.42 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.11
LogP ≤ 5-5.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[(2S)-piperidin-2-yl]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 154935040
(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
CID 146199399
N-[4-amino-1-[[1-[[3-amino-1-[[2-[[4-amino-1-[[1-[[1-[[4-amino-1-[[4-amino-1-[[1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide
CID 123259556
2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 22999588
(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-(1-aminocyclohexyl)acetyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
CID 167133893
(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 10175884
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18748163
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18489964
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18490232
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 10865879
(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 102517068
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18743653

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide (CID 167077339) is (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide is CCCC(=O)N[C@@H](CCN)C(=O)NCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CC(C)N([C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC)[C@@H](C)O)C1=O.
What is the InChIKey of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide?
The InChIKey is UBQKMDWTELPODI-MQMVPPLXSA-N. The full InChI is InChI=1S/C42H71N13O10/c1-5-10-33(57)49-27(13-17-43)36(59)48-23-34(58)50-28(14-18-44)37(60)52-30(22-26-11-8-7-9-12-26)39(62)53-31-21-24(3)55(42(31)65)32(16-20-46)40(63)51-29(15-19-45)38(61)54-35(25(4)56)41(64)47-6-2/h7-9,11-12,24-25,27-32,35,56H,5-6,10,13-23,43-46H2,1-4H3,(H,47,64)(H,48,59)(H,49,57)(H,50,58)(H,51,63)(H,52,60)(H,53,62)(H,54,61)/t24?,25-,27+,28+,29+,30-,31+,32+,35+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide?
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide has a molecular weight of 918.11 g/mol, XLogP of -5.04, 29 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[(3S)-3-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-(butanoylamino)butanoyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-methyl-2-oxopyrrolidin-1-yl]butanoyl]amino]butanoyl]amino]-N-ethyl-3-hydroxybutanamide is sourced from PubChem (CID 167077339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).