tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C30H45N5O8 — CID 177433625

IUPACtert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1ccc(CNC(=O)NCCC#CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C30H45N5O8/c1-28(2,3)42-26(37)34-24(35-27(38)43-29(4,5)6)33-22(23-19-40-30(7,8)41-23)12-10-11-17-31-25(36)32-18-20-13-15-21(39-9)16-14-20/h13-16,22-23H,11,17-19H2,1-9H3,(H2,31,32,36)(H2,33,34,35,37,38)/t22?,23-/m1/s1
InChIKeyGJJGBWXJBYAUND-OZAIVSQSSA-N
MW603.72 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 177433625) has the molecular formula C30H45N5O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID177433625
Molecular FormulaC30H45N5O8
Molecular Weight603.72 g/mol
Exact Mass603.33
IUPAC Nametert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1ccc(CNC(=O)NCCC#CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C30H45N5O8/c1-28(2,3)42-26(37)34-24(35-27(38)43-29(4,5)6)33-22(23-19-40-30(7,8)41-23)12-10-11-17-31-25(36)32-18-20-13-15-21(39-9)16-14-20/h13-16,22-23H,11,17-19H2,1-9H3,(H2,31,32,36)(H2,33,34,35,37,38)/t22?,23-/m1/s1
InChIKeyGJJGBWXJBYAUND-OZAIVSQSSA-N
XLogP3.81
TPSA157.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
tert-butyl N-[N'-[[4-[(5-deuterio-2,2-dimethyl-1,3-dioxan-5-yl)methoxy]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175749352
1-[(4-methoxyphenyl)methyl]-3-propylurea
CID 41355184
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
tert-butyl N-[3-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885995
methyl 3-[[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyanilino)acetyl]amino]propanoate
CID 139248859
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
tert-butyl N-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]carbamate
CID 56636050
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
1-(2-hydroxyethyl)-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 110894111
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
1-[2-(furan-3-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 90558552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 177433625) is tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is COc1ccc(CNC(=O)NCCC#CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is GJJGBWXJBYAUND-OZAIVSQSSA-N. The full InChI is InChI=1S/C30H45N5O8/c1-28(2,3)42-26(37)34-24(35-27(38)43-29(4,5)6)33-22(23-19-40-30(7,8)41-23)12-10-11-17-31-25(36)32-18-20-13-15-21(39-9)16-14-20/h13-16,22-23H,11,17-19H2,1-9H3,(H2,31,32,36)(H2,33,34,35,37,38)/t22?,23-/m1/s1.
What are the key properties of tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 603.72 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methylcarbamoylamino]pent-2-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 177433625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).