(2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid

C25H42N4O10 — CID 155997581

IUPAC(2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid
SMILESCN[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H42N4O10/c1-14(2)12-16(26-3)23(35)28-15(7-10-21(31)32)24(36)29-11-5-6-19(39-4)18(29)8-9-20(30)27-17(25(37)38)13-22(33)34/h14-19,26H,5-13H2,1-4H3,(H,27,30)(H,28,35)(H,31,32)(H,33,34)(H,37,38)/t15-,16+,17-,18+,19+/m0/s1
InChIKeyOJWZQYAPLPLFQY-ZWJWXYIHSA-N
MW558.63 g/mol
LogP-0.20
Rot. Bonds17

About (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid

(2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid (PubChem CID 155997581) has the molecular formula C25H42N4O10 and a molecular weight of 558.63 g/mol. Its IUPAC name is (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid
PubChem CID155997581
Molecular FormulaC25H42N4O10
Molecular Weight558.63 g/mol
Exact Mass558.29
IUPAC Name(2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid
SMILESCN[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H42N4O10/c1-14(2)12-16(26-3)23(35)28-15(7-10-21(31)32)24(36)29-11-5-6-19(39-4)18(29)8-9-20(30)27-17(25(37)38)13-22(33)34/h14-19,26H,5-13H2,1-4H3,(H,27,30)(H,28,35)(H,31,32)(H,33,34)(H,37,38)/t15-,16+,17-,18+,19+/m0/s1
InChIKeyOJWZQYAPLPLFQY-ZWJWXYIHSA-N
XLogP-0.20
TPSA211.67 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(2R,3R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]-3-methoxypiperidin-2-yl]acetyl]amino]pentanedioic acid
CID 155997604
(4S)-5-[(2R,3R)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 155997594
(2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid
CID 155997562
(2S)-2-[[2-[(3R,4S)-1-[(2S)-6-amino-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]hexanoyl]-4-methoxypiperidin-3-yl]acetyl]amino]pentanedioic acid
CID 155997615
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487020
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
1-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18234782
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18488957
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 16718991
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18247916
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid (CID 155997581) is (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid is CN[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid?
The InChIKey is OJWZQYAPLPLFQY-ZWJWXYIHSA-N. The full InChI is InChI=1S/C25H42N4O10/c1-14(2)12-16(26-3)23(35)28-15(7-10-21(31)32)24(36)29-11-5-6-19(39-4)18(29)8-9-20(30)27-17(25(37)38)13-22(33)34/h14-19,26H,5-13H2,1-4H3,(H,27,30)(H,28,35)(H,31,32)(H,33,34)(H,37,38)/t15-,16+,17-,18+,19+/m0/s1.
What are the key properties of (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid?
(2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid has a molecular weight of 558.63 g/mol, XLogP of -0.20, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2R,3R)-1-[(2S)-4-carboxy-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]-3-methoxypiperidin-2-yl]propanoylamino]butanedioic acid is sourced from PubChem (CID 155997581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).