tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C25H33N5O5 — CID 170781635

IUPACtert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Nc2ccc(CN)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N5O5/c1-24(2,3)34-22(32)29-21(30-23(33)35-25(4,5)6)28-19-13-9-17(10-14-19)20(31)27-18-11-7-16(15-26)8-12-18/h7-14H,15,26H2,1-6H3,(H,27,31)(H2,28,29,30,32,33)
InChIKeySYFFBPVWEFERCP-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 170781635) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID170781635
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Nametert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Nc2ccc(CN)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N5O5/c1-24(2,3)34-22(32)29-21(30-23(33)35-25(4,5)6)28-19-13-9-17(10-14-19)20(31)27-18-11-7-16(15-26)8-12-18/h7-14H,15,26H2,1-6H3,(H,27,31)(H2,28,29,30,32,33)
InChIKeySYFFBPVWEFERCP-UHFFFAOYSA-N
XLogP4.43
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843333
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781647
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[N'-[4-[[4-[[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]methyl]phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781648
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate
CID 175512286
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 170781635) is tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Nc2ccc(CN)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is SYFFBPVWEFERCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-24(2,3)34-22(32)29-21(30-23(33)35-25(4,5)6)28-19-13-9-17(10-14-19)20(31)27-18-11-7-16(15-26)8-12-18/h7-14H,15,26H2,1-6H3,(H,27,31)(H2,28,29,30,32,33).
What are the key properties of tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 4.43, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 170781635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).