(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C43H67N9O18 — CID 175822637

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C43H67N9O18/c1-8-20(4)33(40(67)52-43(6,7)42(70)50-24(13-19(2)3)34(61)47-27(41(68)69)16-31(59)60)51-38(65)29(18-54)48-35(62)25(14-22-9-11-23(56)12-10-22)45-36(63)26(15-30(57)58)46-37(64)28(17-53)49-39(66)32(44)21(5)55/h9-12,19-21,24-29,32-33,53-56H,8,13-18,44H2,1-7H3,(H,45,63)(H,46,64)(H,47,61)(H,48,62)(H,49,66)(H,50,70)(H,51,65)(H,52,67)(H,57,58)(H,59,60)(H,68,69)/t20-,21+,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKeyCTRXNQKCWGBPMX-ZVPFFDAXSA-N
MW998.05 g/mol
LogP-4.96
Rot. Bonds30

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 175822637) has the molecular formula C43H67N9O18 and a molecular weight of 998.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
PubChem CID175822637
Molecular FormulaC43H67N9O18
Molecular Weight998.05 g/mol
Exact Mass997.46
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C43H67N9O18/c1-8-20(4)33(40(67)52-43(6,7)42(70)50-24(13-19(2)3)34(61)47-27(41(68)69)16-31(59)60)51-38(65)29(18-54)48-35(62)25(14-22-9-11-23(56)12-10-22)45-36(63)26(15-30(57)58)46-37(64)28(17-53)49-39(66)32(44)21(5)55/h9-12,19-21,24-29,32-33,53-56H,8,13-18,44H2,1-7H3,(H,45,63)(H,46,64)(H,47,61)(H,48,62)(H,49,66)(H,50,70)(H,51,65)(H,52,67)(H,57,58)(H,59,60)(H,68,69)/t20-,21+,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKeyCTRXNQKCWGBPMX-ZVPFFDAXSA-N
XLogP-4.96
TPSA451.64 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.05
LogP ≤ 5-4.96
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19941446
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18748770
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 11468823
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175822597
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19941566
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 19941326
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18502172
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297614
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175808657
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18295599
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19953892
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18749056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 175822637) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The InChIKey is CTRXNQKCWGBPMX-ZVPFFDAXSA-N. The full InChI is InChI=1S/C43H67N9O18/c1-8-20(4)33(40(67)52-43(6,7)42(70)50-24(13-19(2)3)34(61)47-27(41(68)69)16-31(59)60)51-38(65)29(18-54)48-35(62)25(14-22-9-11-23(56)12-10-22)45-36(63)26(15-30(57)58)46-37(64)28(17-53)49-39(66)32(44)21(5)55/h9-12,19-21,24-29,32-33,53-56H,8,13-18,44H2,1-7H3,(H,45,63)(H,46,64)(H,47,61)(H,48,62)(H,49,66)(H,50,70)(H,51,65)(H,52,67)(H,57,58)(H,59,60)(H,68,69)/t20-,21+,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 998.05 g/mol, XLogP of -4.96, 30 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 175822637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).