(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

C26H43N5O10 — CID 175740115

IUPAC(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H43N5O10/c1-5-14(4)21(31-24(38)16(8-10-18(32)33)28-22(36)15-7-6-12-27-15)25(39)29-17(9-11-19(34)35)23(37)30-20(13(2)3)26(40)41/h13-17,20-21,27H,5-12H2,1-4H3,(H,28,36)(H,29,39)(H,30,37)(H,31,38)(H,32,33)(H,34,35)(H,40,41)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKeyKJRFAAGEBUFVOU-KZVLABISSA-N
MW585.66 g/mol
LogP-0.81
Rot. Bonds18

About (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 175740115) has the molecular formula C26H43N5O10 and a molecular weight of 585.66 g/mol. Its IUPAC name is (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID175740115
Molecular FormulaC26H43N5O10
Molecular Weight585.66 g/mol
Exact Mass585.30
IUPAC Name(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H43N5O10/c1-5-14(4)21(31-24(38)16(8-10-18(32)33)28-22(36)15-7-6-12-27-15)25(39)29-17(9-11-19(34)35)23(37)30-20(13(2)3)26(40)41/h13-17,20-21,27H,5-12H2,1-4H3,(H,28,36)(H,29,39)(H,30,37)(H,31,38)(H,32,33)(H,34,35)(H,40,41)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKeyKJRFAAGEBUFVOU-KZVLABISSA-N
XLogP-0.81
TPSA240.33 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 5-0.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 71402544
5-(1-carboxyethylamino)-5-oxo-4-(pyrrolidine-2-carbonylamino)pentanoic acid
CID 18223514
(2S)-2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 24768825
3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid
CID 18223655
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid
CID 11599475
(2S)-2-(pyrrolidine-2-carbonylamino)pentanedioic acid
CID 61159815
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
CID 145457571
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 45107933
CID 170923227
CID 170923227
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 71773156
4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 11513719

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 175740115) is (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is KJRFAAGEBUFVOU-KZVLABISSA-N. The full InChI is InChI=1S/C26H43N5O10/c1-5-14(4)21(31-24(38)16(8-10-18(32)33)28-22(36)15-7-6-12-27-15)25(39)29-17(9-11-19(34)35)23(37)30-20(13(2)3)26(40)41/h13-17,20-21,27H,5-12H2,1-4H3,(H,28,36)(H,29,39)(H,30,37)(H,31,38)(H,32,33)(H,34,35)(H,40,41)/t14-,15-,16-,17-,20-,21-/m0/s1.
What are the key properties of (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 585.66 g/mol, XLogP of -0.81, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 175740115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).