[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea

C32H44N6O9 — CID 176959568

IUPAC[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea
SMILESC#CCCCC(=O)NC(C)C(C)C.CCCNC(N)=O.O=CNCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N3O7.C11H19NO.C4H10N2O/c21-11-18-9-16(22)19-13-3-1-12(2-4-13)10-26-17(23)27-15-7-5-14(6-8-15)20(24)25;1-5-6-7-8-11(13)12-10(4)9(2)3;1-2-3-6-4(5)7/h1-8,11H,9-10H2,(H,18,21)(H,19,22);1,9-10H,6-8H2,2-4H3,(H,12,13);2-3H2,1H3,(H3,5,6,7)
InChIKeyKYPFBUBSAVKRLC-UHFFFAOYSA-N
MW656.74 g/mol
LogP4.01
Rot. Bonds15

About [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea

[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea (PubChem CID 176959568) has the molecular formula C32H44N6O9 and a molecular weight of 656.74 g/mol. Its IUPAC name is [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea.

Molecular Properties

Compound Name[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea
PubChem CID176959568
Molecular FormulaC32H44N6O9
Molecular Weight656.74 g/mol
Exact Mass656.32
IUPAC Name[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea
SMILESC#CCCCC(=O)NC(C)C(C)C.CCCNC(N)=O.O=CNCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N3O7.C11H19NO.C4H10N2O/c21-11-18-9-16(22)19-13-3-1-12(2-4-13)10-26-17(23)27-15-7-5-14(6-8-15)20(24)25;1-5-6-7-8-11(13)12-10(4)9(2)3;1-2-3-6-4(5)7/h1-8,11H,9-10H2,(H,18,21)(H,19,22);1,9-10H,6-8H2,2-4H3,(H,12,13);2-3H2,1H3,(H3,5,6,7)
InChIKeyKYPFBUBSAVKRLC-UHFFFAOYSA-N
XLogP4.01
TPSA221.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.74
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 156509792
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide
CID 142322353
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate
CID 161295303
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane
CID 170596592

Frequently Asked Questions

What is the IUPAC name of [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea?
The IUPAC name of [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea (CID 176959568) is [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea.
What is the SMILES notation for [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea?
The canonical SMILES for [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea is C#CCCCC(=O)NC(C)C(C)C.CCCNC(N)=O.O=CNCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea?
The InChIKey is KYPFBUBSAVKRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7.C11H19NO.C4H10N2O/c21-11-18-9-16(22)19-13-3-1-12(2-4-13)10-26-17(23)27-15-7-5-14(6-8-15)20(24)25;1-5-6-7-8-11(13)12-10(4)9(2)3;1-2-3-6-4(5)7/h1-8,11H,9-10H2,(H,18,21)(H,19,22);1,9-10H,6-8H2,2-4H3,(H,12,13);2-3H2,1H3,(H3,5,6,7).
What are the key properties of [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea?
[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea has a molecular weight of 656.74 g/mol, XLogP of 4.01, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea is sourced from PubChem (CID 176959568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).