tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane

C33H51N7O10 — CID 163384804

IUPACtert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane
SMILESCC(C)(C)OC(=O)NCC=O.CCC.CNCc1cc(NC(=O)C(CCCNC(N)=O)NC)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H30N6O7.C7H13NO3.C3H8/c1-25-13-16-12-17(28-21(30)20(26-2)4-3-11-27-22(24)31)6-5-15(16)14-35-23(32)36-19-9-7-18(8-10-19)29(33)34;1-7(2,3)11-6(10)8-4-5-9;1-3-2/h5-10,12,20,25-26H,3-4,11,13-14H2,1-2H3,(H,28,30)(H3,24,27,31);5H,4H2,1-3H3,(H,8,10);3H2,1-2H3
InChIKeyRXDYINOVUJLVBX-UHFFFAOYSA-N
MW705.81 g/mol
LogP4.13
Rot. Bonds15

About tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane

tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane (PubChem CID 163384804) has the molecular formula C33H51N7O10 and a molecular weight of 705.81 g/mol. Its IUPAC name is tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane.

Molecular Properties

Compound Nametert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane
PubChem CID163384804
Molecular FormulaC33H51N7O10
Molecular Weight705.81 g/mol
Exact Mass705.37
IUPAC Nametert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane
SMILESCC(C)(C)OC(=O)NCC=O.CCC.CNCc1cc(NC(=O)C(CCCNC(N)=O)NC)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H30N6O7.C7H13NO3.C3H8/c1-25-13-16-12-17(28-21(30)20(26-2)4-3-11-27-22(24)31)6-5-15(16)14-35-23(32)36-19-9-7-18(8-10-19)29(33)34;1-7(2,3)11-6(10)8-4-5-9;1-3-2/h5-10,12,20,25-26H,3-4,11,13-14H2,1-2H3,(H,28,30)(H3,24,27,31);5H,4H2,1-3H3,(H,8,10);3H2,1-2H3
InChIKeyRXDYINOVUJLVBX-UHFFFAOYSA-N
XLogP4.13
TPSA242.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane
CID 177039172
[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-[[prop-2-ynoxycarbonyl(prop-2-ynyl)amino]methyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 167089118
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118902763
[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
CID 175415142
tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
CID 175647845
[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
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
CID 142608995
tert-butyl (4S)-5-[[2-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate
CID 178189842
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122403000
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane?
The IUPAC name of tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane (CID 163384804) is tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane.
What is the SMILES notation for tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane?
The canonical SMILES for tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane is CC(C)(C)OC(=O)NCC=O.CCC.CNCc1cc(NC(=O)C(CCCNC(N)=O)NC)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane?
The InChIKey is RXDYINOVUJLVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O7.C7H13NO3.C3H8/c1-25-13-16-12-17(28-21(30)20(26-2)4-3-11-27-22(24)31)6-5-15(16)14-35-23(32)36-19-9-7-18(8-10-19)29(33)34;1-7(2,3)11-6(10)8-4-5-9;1-3-2/h5-10,12,20,25-26H,3-4,11,13-14H2,1-2H3,(H,28,30)(H3,24,27,31);5H,4H2,1-3H3,(H,8,10);3H2,1-2H3.
What are the key properties of tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane?
tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane has a molecular weight of 705.81 g/mol, XLogP of 4.13, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxoethyl)carbamate;[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]-2-(methylaminomethyl)phenyl]methyl (4-nitrophenyl) carbonate;propane is sourced from PubChem (CID 163384804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).