2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C26H41N5O11 — CID 88990702

IUPAC2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C26H41N5O11/c1-3-4-13-27-21(35)9-5-17(14-32)29-23(37)12-8-20(26(41)42)31-24(38)10-6-18(15-33)30-22(36)11-7-19(25(39)40)28-16(2)34/h14-15,17-20H,3-13H2,1-2H3,(H,27,35)(H,28,34)(H,29,37)(H,30,36)(H,31,38)(H,39,40)(H,41,42)/t17-,18-,19?,20?/m0/s1
InChIKeyPSOXTKMHVYOBFV-VCAKUFKGSA-N
MW599.64 g/mol
LogP-1.45
Rot. Bonds23

About 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88990702) has the molecular formula C26H41N5O11 and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID88990702
Molecular FormulaC26H41N5O11
Molecular Weight599.64 g/mol
Exact Mass599.28
IUPAC Name2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C26H41N5O11/c1-3-4-13-27-21(35)9-5-17(14-32)29-23(37)12-8-20(26(41)42)31-24(38)10-6-18(15-33)30-22(36)11-7-19(25(39)40)28-16(2)34/h14-15,17-20H,3-13H2,1-2H3,(H,27,35)(H,28,34)(H,29,37)(H,30,36)(H,31,38)(H,39,40)(H,41,42)/t17-,18-,19?,20?/m0/s1
InChIKeyPSOXTKMHVYOBFV-VCAKUFKGSA-N
XLogP-1.45
TPSA254.24 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 5-1.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990623
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 88901231
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796
2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid
CID 144904902
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 88990702) is 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is CCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PSOXTKMHVYOBFV-VCAKUFKGSA-N. The full InChI is InChI=1S/C26H41N5O11/c1-3-4-13-27-21(35)9-5-17(14-32)29-23(37)12-8-20(26(41)42)31-24(38)10-6-18(15-33)30-22(36)11-7-19(25(39)40)28-16(2)34/h14-15,17-20H,3-13H2,1-2H3,(H,27,35)(H,28,34)(H,29,37)(H,30,36)(H,31,38)(H,39,40)(H,41,42)/t17-,18-,19?,20?/m0/s1.
What are the key properties of 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 599.64 g/mol, XLogP of -1.45, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88990702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).