2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid

C47H69N7O16 — CID 11480129

IUPAC2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
SMILESC/C=C/C(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)C(=O)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C47H69N7O16/c1-7-12-31(38(57)44(63)53-35(47(68)69)21-27-15-17-28(70-6)18-16-27)49-40(59)33(20-26-13-10-9-11-14-26)52-43(62)37(25(5)8-2)54-42(61)32(19-24(3)4)51-41(60)34(22-29(45(64)65)46(66)67)50-39(58)30(48)23-36(55)56/h7,12,15-18,24-26,29-35,37H,8-11,13-14,19-23,48H2,1-6H3,(H,49,59)(H,50,58)(H,51,60)(H,52,62)(H,53,63)(H,54,61)(H,55,56)(H,64,65)(H,66,67)(H,68,69)/b12-7+/t25-,30-,31?,32-,33-,34+,35-,37-/m0/s1
InChIKeyLFZOAYRIZDBSKG-KPHPETDZSA-N
MW988.10 g/mol
LogP0.42
Rot. Bonds30

About 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid

2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid (PubChem CID 11480129) has the molecular formula C47H69N7O16 and a molecular weight of 988.10 g/mol. Its IUPAC name is 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
PubChem CID11480129
Molecular FormulaC47H69N7O16
Molecular Weight988.10 g/mol
Exact Mass987.48
IUPAC Name2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
SMILESC/C=C/C(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)C(=O)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C47H69N7O16/c1-7-12-31(38(57)44(63)53-35(47(68)69)21-27-15-17-28(70-6)18-16-27)49-40(59)33(20-26-13-10-9-11-14-26)52-43(62)37(25(5)8-2)54-42(61)32(19-24(3)4)51-41(60)34(22-29(45(64)65)46(66)67)50-39(58)30(48)23-36(55)56/h7,12,15-18,24-26,29-35,37H,8-11,13-14,19-23,48H2,1-6H3,(H,49,59)(H,50,58)(H,51,60)(H,52,62)(H,53,63)(H,54,61)(H,55,56)(H,64,65)(H,66,67)(H,68,69)/b12-7+/t25-,30-,31?,32-,33-,34+,35-,37-/m0/s1
InChIKeyLFZOAYRIZDBSKG-KPHPETDZSA-N
XLogP0.42
TPSA376.12 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.10
LogP ≤ 50.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22706237
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
CID 3006649
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18258293
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 3010054
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18250210
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250712
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250675
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18295599
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
The IUPAC name of 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid (CID 11480129) is 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid.
What is the SMILES notation for 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
The canonical SMILES for 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid is C/C=C/C(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)C(=O)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
The InChIKey is LFZOAYRIZDBSKG-KPHPETDZSA-N. The full InChI is InChI=1S/C47H69N7O16/c1-7-12-31(38(57)44(63)53-35(47(68)69)21-27-15-17-28(70-6)18-16-27)49-40(59)33(20-26-13-10-9-11-14-26)52-43(62)37(25(5)8-2)54-42(61)32(19-24(3)4)51-41(60)34(22-29(45(64)65)46(66)67)50-39(58)30(48)23-36(55)56/h7,12,15-18,24-26,29-35,37H,8-11,13-14,19-23,48H2,1-6H3,(H,49,59)(H,50,58)(H,51,60)(H,52,62)(H,53,63)(H,54,61)(H,55,56)(H,64,65)(H,66,67)(H,68,69)/b12-7+/t25-,30-,31?,32-,33-,34+,35-,37-/m0/s1.
What are the key properties of 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid has a molecular weight of 988.10 g/mol, XLogP of 0.42, 30 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 11480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).