(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

C26H42N6O8 — CID 155997594

IUPAC(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
SMILESCN[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C26H42N6O8/c1-15(2)10-18(27-3)24(36)31-17(7-8-23(34)35)25(37)32-9-5-6-21(40-4)20(32)12-22(33)30-19(26(38)39)11-16-13-28-14-29-16/h13-15,17-21,27H,5-12H2,1-4H3,(H,28,29)(H,30,33)(H,31,36)(H,34,35)(H,38,39)/t17-,18-,19-,20+,21+/m0/s1
InChIKeyBRDNYGMAUMXOFY-ALGQRKQJSA-N
MW566.66 g/mol
LogP-0.10
Rot. Bonds16

About (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

(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 (PubChem CID 155997594) has the molecular formula C26H42N6O8 and a molecular weight of 566.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155997594
Molecular FormulaC26H42N6O8
Molecular Weight566.66 g/mol
Exact Mass566.31
IUPAC Name(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
SMILESCN[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C26H42N6O8/c1-15(2)10-18(27-3)24(36)31-17(7-8-23(34)35)25(37)32-9-5-6-21(40-4)20(32)12-22(33)30-19(26(38)39)11-16-13-28-14-29-16/h13-15,17-21,27H,5-12H2,1-4H3,(H,28,29)(H,30,33)(H,31,36)(H,34,35)(H,38,39)/t17-,18-,19-,20+,21+/m0/s1
InChIKeyBRDNYGMAUMXOFY-ALGQRKQJSA-N
XLogP-0.10
TPSA203.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18494840
4-(2-aminopropanoylamino)-5-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234856
(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
1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18488000
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175728167
(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
2-[[2-[[1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 22219019
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14389286
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18252197
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 11498977
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11628563

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H](OC)[C@H]1CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is BRDNYGMAUMXOFY-ALGQRKQJSA-N. The full InChI is InChI=1S/C26H42N6O8/c1-15(2)10-18(27-3)24(36)31-17(7-8-23(34)35)25(37)32-9-5-6-21(40-4)20(32)12-22(33)30-19(26(38)39)11-16-13-28-14-29-16/h13-15,17-21,27H,5-12H2,1-4H3,(H,28,29)(H,30,33)(H,31,36)(H,34,35)(H,38,39)/t17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.66 g/mol, XLogP of -0.10, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155997594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).