(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

C31H47N5O9 — CID 71358359

IUPAC(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C31H47N5O9/c1-5-17(3)25(32)30(43)36-15-7-8-23(36)28(41)35-26(18(4)6-2)29(42)34-22(16-19-9-11-20(37)12-10-19)27(40)33-21(31(44)45)13-14-24(38)39/h9-12,17-18,21-23,25-26,37H,5-8,13-16,32H2,1-4H3,(H,33,40)(H,34,42)(H,35,41)(H,38,39)(H,44,45)/t17-,18-,21-,22-,23-,25-,26-/m0/s1
InChIKeyPEPAPOBLSMOVRU-DSZQHYJTSA-N
MW633.74 g/mol
LogP0.75
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 71358359) has the molecular formula C31H47N5O9 and a molecular weight of 633.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
PubChem CID71358359
Molecular FormulaC31H47N5O9
Molecular Weight633.74 g/mol
Exact Mass633.34
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C31H47N5O9/c1-5-17(3)25(32)30(43)36-15-7-8-23(36)28(41)35-26(18(4)6-2)29(42)34-22(16-19-9-11-20(37)12-10-19)27(40)33-21(31(44)45)13-14-24(38)39/h9-12,17-18,21-23,25-26,37H,5-8,13-16,32H2,1-4H3,(H,33,40)(H,34,42)(H,35,41)(H,38,39)(H,44,45)/t17-,18-,21-,22-,23-,25-,26-/m0/s1
InChIKeyPEPAPOBLSMOVRU-DSZQHYJTSA-N
XLogP0.75
TPSA228.46 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
6-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18297368
3-amino-4-[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252287
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 24798527
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111
4-amino-5-[2-[[1-[2-[[1-[[1-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22365753
2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240010
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 139267719
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 11457523
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296897
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10307371

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 71358359) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The InChIKey is PEPAPOBLSMOVRU-DSZQHYJTSA-N. The full InChI is InChI=1S/C31H47N5O9/c1-5-17(3)25(32)30(43)36-15-7-8-23(36)28(41)35-26(18(4)6-2)29(42)34-22(16-19-9-11-20(37)12-10-19)27(40)33-21(31(44)45)13-14-24(38)39/h9-12,17-18,21-23,25-26,37H,5-8,13-16,32H2,1-4H3,(H,33,40)(H,34,42)(H,35,41)(H,38,39)(H,44,45)/t17-,18-,21-,22-,23-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 633.74 g/mol, XLogP of 0.75, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 71358359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).