(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

C48H65N9O17 — CID 5488869

IUPAC(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)c1ccccc1)C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C48H65N9O17/c1-6-25(4)39(57-46(71)38(24(2)3)56-45(70)31(21-27-13-9-7-10-14-27)53-40(65)26(5)50-41(66)28-15-11-8-12-16-28)47(72)55-33(23-37(63)64)44(69)54-32(22-36(61)62)43(68)51-29(18-20-35(59)60)42(67)52-30(48(73)74)17-19-34(49)58/h7-16,24-26,29-33,38-39H,6,17-23H2,1-5H3,(H2,49,58)(H,50,66)(H,51,68)(H,52,67)(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,71)(H,59,60)(H,61,62)(H,63,64)(H,73,74)/t25-,26+,29+,30-,31+,32-,33+,38-,39-/m0/s1
InChIKeyYJHPUIVTIUFFBX-WVVKQBIJSA-N
MW1040.09 g/mol
LogP-1.69
Rot. Bonds32

About (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 5488869) has the molecular formula C48H65N9O17 and a molecular weight of 1040.09 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
PubChem CID5488869
Molecular FormulaC48H65N9O17
Molecular Weight1040.09 g/mol
Exact Mass1039.45
IUPAC Name(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)c1ccccc1)C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C48H65N9O17/c1-6-25(4)39(57-46(71)38(24(2)3)56-45(70)31(21-27-13-9-7-10-14-27)53-40(65)26(5)50-41(66)28-15-11-8-12-16-28)47(72)55-33(23-37(63)64)44(69)54-32(22-36(61)62)43(68)51-29(18-20-35(59)60)42(67)52-30(48(73)74)17-19-34(49)58/h7-16,24-26,29-33,38-39H,6,17-23H2,1-5H3,(H2,49,58)(H,50,66)(H,51,68)(H,52,67)(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,71)(H,59,60)(H,61,62)(H,63,64)(H,73,74)/t25-,26+,29+,30-,31+,32-,33+,38-,39-/m0/s1
InChIKeyYJHPUIVTIUFFBX-WVVKQBIJSA-N
XLogP-1.69
TPSA425.09 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.09
LogP ≤ 5-1.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10284218
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18750473
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[[4-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 46906063
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18294201
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18250210
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22659922
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479155
(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10148650
(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102208944
acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 155977650

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 5488869) is (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)c1ccccc1)C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is YJHPUIVTIUFFBX-WVVKQBIJSA-N. The full InChI is InChI=1S/C48H65N9O17/c1-6-25(4)39(57-46(71)38(24(2)3)56-45(70)31(21-27-13-9-7-10-14-27)53-40(65)26(5)50-41(66)28-15-11-8-12-16-28)47(72)55-33(23-37(63)64)44(69)54-32(22-36(61)62)43(68)51-29(18-20-35(59)60)42(67)52-30(48(73)74)17-19-34(49)58/h7-16,24-26,29-33,38-39H,6,17-23H2,1-5H3,(H2,49,58)(H,50,66)(H,51,68)(H,52,67)(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,71)(H,59,60)(H,61,62)(H,63,64)(H,73,74)/t25-,26+,29+,30-,31+,32-,33+,38-,39-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1040.09 g/mol, XLogP of -1.69, 32 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 5488869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).