(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C36H54N6O11 — CID 56833095

IUPAC(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESCc1cccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)c1C
InChIInChI=1S/C36H54N6O11/c1-18(2)15-24(38-34(50)30(19(3)4)41-31(47)23(37)12-13-28(43)44)32(48)39-25(16-22-10-7-9-20(5)21(22)6)35(51)42-14-8-11-27(42)33(49)40-26(36(52)53)17-29(45)46/h7,9-10,18-19,23-27,30H,8,11-17,37H2,1-6H3,(H,38,50)(H,39,48)(H,40,49)(H,41,47)(H,43,44)(H,45,46)(H,52,53)/t23-,24-,25-,26-,27+,30-/m0/s1
InChIKeyNRHXSXPIQLEJCH-QSACFZTASA-N
MW746.86 g/mol
LogP0.23
Rot. Bonds20

About (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 56833095) has the molecular formula C36H54N6O11 and a molecular weight of 746.86 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
PubChem CID56833095
Molecular FormulaC36H54N6O11
Molecular Weight746.86 g/mol
Exact Mass746.39
IUPAC Name(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESCc1cccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)c1C
InChIInChI=1S/C36H54N6O11/c1-18(2)15-24(38-34(50)30(19(3)4)41-31(47)23(37)12-13-28(43)44)32(48)39-25(16-22-10-7-9-20(5)21(22)6)35(51)42-14-8-11-27(42)33(49)40-26(36(52)53)17-29(45)46/h7,9-10,18-19,23-27,30H,8,11-17,37H2,1-6H3,(H,38,50)(H,39,48)(H,40,49)(H,41,47)(H,43,44)(H,45,46)(H,52,53)/t23-,24-,25-,26-,27+,30-/m0/s1
InChIKeyNRHXSXPIQLEJCH-QSACFZTASA-N
XLogP0.23
TPSA274.63 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 50.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-chloro-3-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 56833096
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 10235124
4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 175891923
(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 175892128
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11693764
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698378
2-[[2-[[5-amino-2-[[1-[5-amino-2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 58637542
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 54764684
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 56833095) is (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is Cc1cccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)c1C.
What is the InChIKey of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The InChIKey is NRHXSXPIQLEJCH-QSACFZTASA-N. The full InChI is InChI=1S/C36H54N6O11/c1-18(2)15-24(38-34(50)30(19(3)4)41-31(47)23(37)12-13-28(43)44)32(48)39-25(16-22-10-7-9-20(5)21(22)6)35(51)42-14-8-11-27(42)33(49)40-26(36(52)53)17-29(45)46/h7,9-10,18-19,23-27,30H,8,11-17,37H2,1-6H3,(H,38,50)(H,39,48)(H,40,49)(H,41,47)(H,43,44)(H,45,46)(H,52,53)/t23-,24-,25-,26-,27+,30-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 746.86 g/mol, XLogP of 0.23, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(2,3-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 56833095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).