tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide

C23H47N7O7 — CID 176574763

IUPACtert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide
SMILESCC.CCC(=O)NC(CCCN/C(N)=N/C)C(=O)NCC(=O)N[C@@H](C)CC(=O)OC(C)(C)C.O=CNO
InChIInChI=1S/C20H38N6O5.C2H6.CH3NO2/c1-7-15(27)26-14(9-8-10-23-19(21)22-6)18(30)24-12-16(28)25-13(2)11-17(29)31-20(3,4)5;1-2;3-1-2-4/h13-14H,7-12H2,1-6H3,(H,24,30)(H,25,28)(H,26,27)(H3,21,22,23);1-2H3;1,4H,(H,2,3)/t13-,14?;;/m0../s1
InChIKeyKCKLBAYDKUTYAS-RBUUAABPSA-N
MW533.67 g/mol
LogP-0.30
Rot. Bonds13

About tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide

tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide (PubChem CID 176574763) has the molecular formula C23H47N7O7 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide
PubChem CID176574763
Molecular FormulaC23H47N7O7
Molecular Weight533.67 g/mol
Exact Mass533.35
IUPAC Nametert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide
SMILESCC.CCC(=O)NC(CCCN/C(N)=N/C)C(=O)NCC(=O)N[C@@H](C)CC(=O)OC(C)(C)C.O=CNO
InChIInChI=1S/C20H38N6O5.C2H6.CH3NO2/c1-7-15(27)26-14(9-8-10-23-19(21)22-6)18(30)24-12-16(28)25-13(2)11-17(29)31-20(3,4)5;1-2;3-1-2-4/h13-14H,7-12H2,1-6H3,(H,24,30)(H,25,28)(H,26,27)(H3,21,22,23);1-2H3;1,4H,(H,2,3)/t13-,14?;;/m0../s1
InChIKeyKCKLBAYDKUTYAS-RBUUAABPSA-N
XLogP-0.30
TPSA213.34 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 5-0.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 58351884
N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide
CID 163535538
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide
CID 90329720
methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
CID 143658864
2-[[2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 131969779
(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
CID 101371457
tert-butyl (3R)-3-(butanoylamino)butanoate
CID 149206745
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 170029738
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid
CID 131721921
tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 118203744

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide?
The IUPAC name of tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide (CID 176574763) is tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide?
The canonical SMILES for tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide is CC.CCC(=O)NC(CCCN/C(N)=N/C)C(=O)NCC(=O)N[C@@H](C)CC(=O)OC(C)(C)C.O=CNO.
What is the InChIKey of tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide?
The InChIKey is KCKLBAYDKUTYAS-RBUUAABPSA-N. The full InChI is InChI=1S/C20H38N6O5.C2H6.CH3NO2/c1-7-15(27)26-14(9-8-10-23-19(21)22-6)18(30)24-12-16(28)25-13(2)11-17(29)31-20(3,4)5;1-2;3-1-2-4/h13-14H,7-12H2,1-6H3,(H,24,30)(H,25,28)(H,26,27)(H3,21,22,23);1-2H3;1,4H,(H,2,3)/t13-,14?;;/m0../s1.
What are the key properties of tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide?
tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide has a molecular weight of 533.67 g/mol, XLogP of -0.30, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide is sourced from PubChem (CID 176574763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).