(2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

C32H48N10O15 — CID 175767776

IUPAC(2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C32H48N10O15/c1-13(45)25(32(56)57)42-31(55)21(12-44)40-27(51)17(6-7-22(34)47)37-30(54)20(11-43)41-29(53)19(10-24(36)49)39-28(52)18(8-14-2-4-15(46)5-3-14)38-26(50)16(33)9-23(35)48/h2-5,13,16-21,25,43-46H,6-12,33H2,1H3,(H2,34,47)(H2,35,48)(H2,36,49)(H,37,54)(H,38,50)(H,39,52)(H,40,51)(H,41,53)(H,42,55)(H,56,57)/t13-,16+,17+,18-,19-,20+,21-,25+/m1/s1
InChIKeyFPNGYLFWKXAMAS-GQFAOOQFSA-N
MW812.79 g/mol
LogP-8.36
Rot. Bonds25

About (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 175767776) has the molecular formula C32H48N10O15 and a molecular weight of 812.79 g/mol. Its IUPAC name is (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID175767776
Molecular FormulaC32H48N10O15
Molecular Weight812.79 g/mol
Exact Mass812.33
IUPAC Name(2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C32H48N10O15/c1-13(45)25(32(56)57)42-31(55)21(12-44)40-27(51)17(6-7-22(34)47)37-30(54)20(11-43)41-29(53)19(10-24(36)49)39-28(52)18(8-14-2-4-15(46)5-3-14)38-26(50)16(33)9-23(35)48/h2-5,13,16-21,25,43-46H,6-12,33H2,1H3,(H2,34,47)(H2,35,48)(H2,36,49)(H,37,54)(H,38,50)(H,39,52)(H,40,51)(H,41,53)(H,42,55)(H,56,57)/t13-,16+,17+,18-,19-,20+,21-,25+/m1/s1
InChIKeyFPNGYLFWKXAMAS-GQFAOOQFSA-N
XLogP-8.36
TPSA448.11 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.79
LogP ≤ 5-8.36
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Analyze (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 23328706
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 19952714
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
CID 53252280
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 46196016
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22659392
(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 175755537
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10031880
(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 11331692
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19955307
(3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R)-2-[[(3R)-2-[[(3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 165363475
(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(3R)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 133119393
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18239861

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 175767776) is (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is FPNGYLFWKXAMAS-GQFAOOQFSA-N. The full InChI is InChI=1S/C32H48N10O15/c1-13(45)25(32(56)57)42-31(55)21(12-44)40-27(51)17(6-7-22(34)47)37-30(54)20(11-43)41-29(53)19(10-24(36)49)39-28(52)18(8-14-2-4-15(46)5-3-14)38-26(50)16(33)9-23(35)48/h2-5,13,16-21,25,43-46H,6-12,33H2,1H3,(H2,34,47)(H2,35,48)(H2,36,49)(H,37,54)(H,38,50)(H,39,52)(H,40,51)(H,41,53)(H,42,55)(H,56,57)/t13-,16+,17+,18-,19-,20+,21-,25+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 812.79 g/mol, XLogP of -8.36, 25 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175767776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).