(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C21H37N5O11 — CID 130250435

IUPAC(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESNC(=O)C[C@@H](C=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H37N5O11/c22-16(21(32)33)1-2-18(29)24-3-5-34-7-9-36-13-19(30)25-4-6-35-8-10-37-14-20(31)26-15(12-27)11-17(23)28/h12,15-16H,1-11,13-14,22H2,(H2,23,28)(H,24,29)(H,25,30)(H,26,31)(H,32,33)/t15-,16-/m0/s1
InChIKeyZKQZIJRXPWISDI-HOTGVXAUSA-N
MW535.55 g/mol
LogP-3.96
Rot. Bonds24

About (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 130250435) has the molecular formula C21H37N5O11 and a molecular weight of 535.55 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID130250435
Molecular FormulaC21H37N5O11
Molecular Weight535.55 g/mol
Exact Mass535.25
IUPAC Name(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESNC(=O)C[C@@H](C=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H37N5O11/c22-16(21(32)33)1-2-18(29)24-3-5-34-7-9-36-13-19(30)25-4-6-35-8-10-37-14-20(31)26-15(12-27)11-17(23)28/h12,15-16H,1-11,13-14,22H2,(H2,23,28)(H,24,29)(H,25,30)(H,26,31)(H,32,33)/t15-,16-/m0/s1
InChIKeyZKQZIJRXPWISDI-HOTGVXAUSA-N
XLogP-3.96
TPSA247.70 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 5-3.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130250263
(2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 171545693
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 174285233
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[4-[(2-oxoethylamino)methyl]phenyl]methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 142518794
2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 177135833
18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145058888
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-hydrazinyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 142518789
(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
CID 160531177
2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 137436451
5-[2-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[16-(carboxymethylamino)-16-oxohexadecanoyl]amino]-5-oxopentanoic acid
CID 167005517
18-[[4-[2-[2-[2-[2-[2-[2-[[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 130250435) is (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is NC(=O)C[C@@H](C=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is ZKQZIJRXPWISDI-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H37N5O11/c22-16(21(32)33)1-2-18(29)24-3-5-34-7-9-36-13-19(30)25-4-6-35-8-10-37-14-20(31)26-15(12-27)11-17(23)28/h12,15-16H,1-11,13-14,22H2,(H2,23,28)(H,24,29)(H,25,30)(H,26,31)(H,32,33)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 535.55 g/mol, XLogP of -3.96, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 130250435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).