6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea

C21H40N6O10 — CID 171621767

IUPAC6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea
SMILESCC(CCCCNC(=O)NCCNC(=O)CCCC(N)=O)C(=O)O.NC(N)=O.O=C(O)CCCC(=O)O
InChIInChI=1S/C15H28N4O5.C5H8O4.CH4N2O/c1-11(14(22)23)5-2-3-8-18-15(24)19-10-9-17-13(21)7-4-6-12(16)20;6-4(7)2-1-3-5(8)9;2-1(3)4/h11H,2-10H2,1H3,(H2,16,20)(H,17,21)(H,22,23)(H2,18,19,24);1-3H2,(H,6,7)(H,8,9);(H4,2,3,4)
InChIKeyFNYNQCVRDAUARE-UHFFFAOYSA-N
MW536.58 g/mol
LogP-0.70
Rot. Bonds17

About 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea

6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea (PubChem CID 171621767) has the molecular formula C21H40N6O10 and a molecular weight of 536.58 g/mol. Its IUPAC name is 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea.

Molecular Properties

Compound Name6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea
PubChem CID171621767
Molecular FormulaC21H40N6O10
Molecular Weight536.58 g/mol
Exact Mass536.28
IUPAC Name6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea
SMILESCC(CCCCNC(=O)NCCNC(=O)CCCC(N)=O)C(=O)O.NC(N)=O.O=C(O)CCCC(=O)O
InChIInChI=1S/C15H28N4O5.C5H8O4.CH4N2O/c1-11(14(22)23)5-2-3-8-18-15(24)19-10-9-17-13(21)7-4-6-12(16)20;6-4(7)2-1-3-5(8)9;2-1(3)4/h11H,2-10H2,1H3,(H2,16,20)(H,17,21)(H,22,23)(H2,18,19,24);1-3H2,(H,6,7)(H,8,9);(H4,2,3,4)
InChIKeyFNYNQCVRDAUARE-UHFFFAOYSA-N
XLogP-0.70
TPSA294.33 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 5-0.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid
CID 171621768
4-[(4-amino-4-oxobutyl)carbamoylamino]-2-methylbutanoic acid
CID 80540555
5-(4-hydroxypentylamino)-5-oxopentanoic acid
CID 106120356
20-[[(5S)-5-carboxy-5-hydrazinylpentyl]amino]-20-oxoicosanoic acid
CID 118266936
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
5-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 113287624
2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid
CID 170272651
8-amino-2-methyl-8-oxooctanoic acid
CID 57306810
18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid
CID 138731438
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea?
The IUPAC name of 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea (CID 171621767) is 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea.
What is the SMILES notation for 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea?
The canonical SMILES for 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea is CC(CCCCNC(=O)NCCNC(=O)CCCC(N)=O)C(=O)O.NC(N)=O.O=C(O)CCCC(=O)O.
What is the InChIKey of 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea?
The InChIKey is FNYNQCVRDAUARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5.C5H8O4.CH4N2O/c1-11(14(22)23)5-2-3-8-18-15(24)19-10-9-17-13(21)7-4-6-12(16)20;6-4(7)2-1-3-5(8)9;2-1(3)4/h11H,2-10H2,1H3,(H2,16,20)(H,17,21)(H,22,23)(H2,18,19,24);1-3H2,(H,6,7)(H,8,9);(H4,2,3,4).
What are the key properties of 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea?
6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea has a molecular weight of 536.58 g/mol, XLogP of -0.70, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-amino-5-oxopentanoyl)amino]ethylcarbamoylamino]-2-methylhexanoic acid;pentanedioic acid;urea is sourced from PubChem (CID 171621767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).