(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C38H53N9O11 — CID 175791032

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H53N9O11/c1-21(2)32(47-36(55)28(20-48)44-30(50)18-39)37(56)45-25(14-15-29(40)49)34(53)46-26(16-23-10-6-4-7-11-23)35(54)42-22(3)33(52)41-19-31(51)43-27(38(57)58)17-24-12-8-5-9-13-24/h4-13,21-22,25-28,32,48H,14-20,39H2,1-3H3,(H2,40,49)(H,41,52)(H,42,54)(H,43,51)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,57,58)/t22-,25-,26-,27-,28-,32-/m0/s1
InChIKeyXKGQCNAHNIEDKD-DBGAQYPKSA-N
MW811.89 g/mol
LogP-3.53
Rot. Bonds24

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 175791032) has the molecular formula C38H53N9O11 and a molecular weight of 811.89 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID175791032
Molecular FormulaC38H53N9O11
Molecular Weight811.89 g/mol
Exact Mass811.39
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H53N9O11/c1-21(2)32(47-36(55)28(20-48)44-30(50)18-39)37(56)45-25(14-15-29(40)49)34(53)46-26(16-23-10-6-4-7-11-23)35(54)42-22(3)33(52)41-19-31(51)43-27(38(57)58)17-24-12-8-5-9-13-24/h4-13,21-22,25-28,32,48H,14-20,39H2,1-3H3,(H2,40,49)(H,41,52)(H,42,54)(H,43,51)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,57,58)/t22-,25-,26-,27-,28-,32-/m0/s1
InChIKeyXKGQCNAHNIEDKD-DBGAQYPKSA-N
XLogP-3.53
TPSA330.34 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.89
LogP ≤ 5-3.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18454932
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18492366
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
CID 155925968
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44609742
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18490225
2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 74975701
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 91369320
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18235496
2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 75227928
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 172653424
2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 75227924
(3S)-3-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 138320003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 175791032) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is XKGQCNAHNIEDKD-DBGAQYPKSA-N. The full InChI is InChI=1S/C38H53N9O11/c1-21(2)32(47-36(55)28(20-48)44-30(50)18-39)37(56)45-25(14-15-29(40)49)34(53)46-26(16-23-10-6-4-7-11-23)35(54)42-22(3)33(52)41-19-31(51)43-27(38(57)58)17-24-12-8-5-9-13-24/h4-13,21-22,25-28,32,48H,14-20,39H2,1-3H3,(H2,40,49)(H,41,52)(H,42,54)(H,43,51)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,57,58)/t22-,25-,26-,27-,28-,32-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 811.89 g/mol, XLogP of -3.53, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175791032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).