(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C49H80N12O16 — CID 25063591

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C49H80N12O16/c1-24(2)14-30(57-46(73)34(18-28-20-51-23-53-28)54-38(63)21-52-41(68)29(50)11-12-39(64)65)42(69)56-32(16-26(5)6)45(72)60-36(22-62)48(75)61-13-9-10-37(61)47(74)58-33(17-27(7)8)43(70)55-31(15-25(3)4)44(71)59-35(49(76)77)19-40(66)67/h20,23-27,29-37,62H,9-19,21-22,50H2,1-8H3,(H,51,53)(H,52,68)(H,54,63)(H,55,70)(H,56,69)(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,64,65)(H,66,67)(H,76,77)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyYDEAGSORZVBMES-IZROAPMXSA-N
MW1093.25 g/mol
LogP-2.62
Rot. Bonds34

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 25063591) has the molecular formula C49H80N12O16 and a molecular weight of 1093.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
PubChem CID25063591
Molecular FormulaC49H80N12O16
Molecular Weight1093.25 g/mol
Exact Mass1092.58
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C49H80N12O16/c1-24(2)14-30(57-46(73)34(18-28-20-51-23-53-28)54-38(63)21-52-41(68)29(50)11-12-39(64)65)42(69)56-32(16-26(5)6)45(72)60-36(22-62)48(75)61-13-9-10-37(61)47(74)58-33(17-27(7)8)43(70)55-31(15-25(3)4)44(71)59-35(49(76)77)19-40(66)67/h20,23-27,29-37,62H,9-19,21-22,50H2,1-8H3,(H,51,53)(H,52,68)(H,54,63)(H,55,70)(H,56,69)(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,64,65)(H,66,67)(H,76,77)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyYDEAGSORZVBMES-IZROAPMXSA-N
XLogP-2.62
TPSA439.94 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.25
LogP ≤ 5-2.62
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175860168
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18265910
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 10129747
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 10124833
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 11535215
4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263935
[(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium
CID 78224744
(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
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 102094805
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 25212438
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265915
(4S)-4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 44545202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 25063591) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
The InChIKey is YDEAGSORZVBMES-IZROAPMXSA-N. The full InChI is InChI=1S/C49H80N12O16/c1-24(2)14-30(57-46(73)34(18-28-20-51-23-53-28)54-38(63)21-52-41(68)29(50)11-12-39(64)65)42(69)56-32(16-26(5)6)45(72)60-36(22-62)48(75)61-13-9-10-37(61)47(74)58-33(17-27(7)8)43(70)55-31(15-25(3)4)44(71)59-35(49(76)77)19-40(66)67/h20,23-27,29-37,62H,9-19,21-22,50H2,1-8H3,(H,51,53)(H,52,68)(H,54,63)(H,55,70)(H,56,69)(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,64,65)(H,66,67)(H,76,77)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 1093.25 g/mol, XLogP of -2.62, 34 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 25063591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).