(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C38H57N9O15 — CID 102142659

IUPAC(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C38H57N9O15/c1-6-7-22(43-35(58)25(15-28(50)51)45-32(55)19(5)42-37(60)30(40)17(2)3)33(56)41-18(4)31(54)46-26(16-29(52)53)36(59)47-24(14-20-8-10-21(48)11-9-20)34(57)44-23(38(61)62)12-13-27(39)49/h8-11,17-19,22-26,30,48H,6-7,12-16,40H2,1-5H3,(H2,39,49)(H,41,56)(H,42,60)(H,43,58)(H,44,57)(H,45,55)(H,46,54)(H,47,59)(H,50,51)(H,52,53)(H,61,62)/t18-,19-,22-,23-,24-,25-,26-,30-/m0/s1
InChIKeyKVYHKAFGHKSFBH-IFZZISRSSA-N
MW879.92 g/mol
LogP-3.55
Rot. Bonds27

About (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 102142659) has the molecular formula C38H57N9O15 and a molecular weight of 879.92 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID102142659
Molecular FormulaC38H57N9O15
Molecular Weight879.92 g/mol
Exact Mass879.40
IUPAC Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C38H57N9O15/c1-6-7-22(43-35(58)25(15-28(50)51)45-32(55)19(5)42-37(60)30(40)17(2)3)33(56)41-18(4)31(54)46-26(16-29(52)53)36(59)47-24(14-20-8-10-21(48)11-9-20)34(57)44-23(38(61)62)12-13-27(39)49/h8-11,17-19,22-26,30,48H,6-7,12-16,40H2,1-5H3,(H2,39,49)(H,41,56)(H,42,60)(H,43,58)(H,44,57)(H,45,55)(H,46,54)(H,47,59)(H,50,51)(H,52,53)(H,61,62)/t18-,19-,22-,23-,24-,25-,26-,30-/m0/s1
InChIKeyKVYHKAFGHKSFBH-IFZZISRSSA-N
XLogP-3.55
TPSA404.94 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.92
LogP ≤ 5-3.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 10282041
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 19941379
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18747458
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699780
2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 19950142
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 175715529
(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175735310
2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18479180
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18747457
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18235333
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 11247800
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 19941522

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 102142659) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KVYHKAFGHKSFBH-IFZZISRSSA-N. The full InChI is InChI=1S/C38H57N9O15/c1-6-7-22(43-35(58)25(15-28(50)51)45-32(55)19(5)42-37(60)30(40)17(2)3)33(56)41-18(4)31(54)46-26(16-29(52)53)36(59)47-24(14-20-8-10-21(48)11-9-20)34(57)44-23(38(61)62)12-13-27(39)49/h8-11,17-19,22-26,30,48H,6-7,12-16,40H2,1-5H3,(H2,39,49)(H,41,56)(H,42,60)(H,43,58)(H,44,57)(H,45,55)(H,46,54)(H,47,59)(H,50,51)(H,52,53)(H,61,62)/t18-,19-,22-,23-,24-,25-,26-,30-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 879.92 g/mol, XLogP of -3.55, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102142659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).