(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

C40H56N10O14 — CID 10213144

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C40H56N10O14/c1-4-20(2)33(38(61)43-18-30(52)46-27(14-22-7-9-24(51)10-8-22)36(59)47-26(40(63)64)11-12-31(53)54)49-37(60)29-6-5-13-50(29)39(62)21(3)45-35(58)28(16-32(55)56)48-34(57)25(41)15-23-17-42-19-44-23/h7-10,17,19-21,25-29,33,51H,4-6,11-16,18,41H2,1-3H3,(H,42,44)(H,43,61)(H,45,58)(H,46,52)(H,47,59)(H,48,57)(H,49,60)(H,53,54)(H,55,56)(H,63,64)/t20-,21-,25-,26-,27-,28-,29-,33-/m0/s1
InChIKeyFBXGKFQNEJYSLP-ASJCWTIYSA-N
MW900.94 g/mol
LogP-2.75
Rot. Bonds25

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 10213144) has the molecular formula C40H56N10O14 and a molecular weight of 900.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
PubChem CID10213144
Molecular FormulaC40H56N10O14
Molecular Weight900.94 g/mol
Exact Mass900.40
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C40H56N10O14/c1-4-20(2)33(38(61)43-18-30(52)46-27(14-22-7-9-24(51)10-8-22)36(59)47-26(40(63)64)11-12-31(53)54)49-37(60)29-6-5-13-50(29)39(62)21(3)45-35(58)28(16-32(55)56)48-34(57)25(41)15-23-17-42-19-44-23/h7-10,17,19-21,25-29,33,51H,4-6,11-16,18,41H2,1-3H3,(H,42,44)(H,43,61)(H,45,58)(H,46,52)(H,47,59)(H,48,57)(H,49,60)(H,53,54)(H,55,56)(H,63,64)/t20-,21-,25-,26-,27-,28-,29-,33-/m0/s1
InChIKeyFBXGKFQNEJYSLP-ASJCWTIYSA-N
XLogP-2.75
TPSA381.74 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.94
LogP ≤ 5-2.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 20832929
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 10102321
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10307398
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18499999
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18500104
(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 134825061
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 57149555
(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
(3S)-4-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 10191748
(3R)-4-[[(2S)-1-[[2-[[(2R,3S)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 75358233
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 45256015
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18499950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 10213144) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The InChIKey is FBXGKFQNEJYSLP-ASJCWTIYSA-N. The full InChI is InChI=1S/C40H56N10O14/c1-4-20(2)33(38(61)43-18-30(52)46-27(14-22-7-9-24(51)10-8-22)36(59)47-26(40(63)64)11-12-31(53)54)49-37(60)29-6-5-13-50(29)39(62)21(3)45-35(58)28(16-32(55)56)48-34(57)25(41)15-23-17-42-19-44-23/h7-10,17,19-21,25-29,33,51H,4-6,11-16,18,41H2,1-3H3,(H,42,44)(H,43,61)(H,45,58)(H,46,52)(H,47,59)(H,48,57)(H,49,60)(H,53,54)(H,55,56)(H,63,64)/t20-,21-,25-,26-,27-,28-,29-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 900.94 g/mol, XLogP of -2.75, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 10213144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).