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

C34H47N7O7 — CID 170781648

IUPACtert-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
SMILESCC(C)[C@@H](C(=O)NCc1ccc(NC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)N1CCCNC1=O
InChIInChI=1S/C34H47N7O7/c1-21(2)26(41-19-9-18-35-30(41)44)28(43)36-20-22-10-14-24(15-11-22)37-27(42)23-12-16-25(17-13-23)38-29(39-31(45)47-33(3,4)5)40-32(46)48-34(6,7)8/h10-17,21,26H,9,18-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,42)(H2,38,39,40,45,46)/t26-/m0/s1
InChIKeyKRLKYAXTWABDFA-SANMLTNESA-N
MW665.79 g/mol
LogP5.03
Rot. Bonds8

About 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

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 (PubChem CID 170781648) has the molecular formula C34H47N7O7 and a molecular weight of 665.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170781648
Molecular FormulaC34H47N7O7
Molecular Weight665.79 g/mol
Exact Mass665.35
IUPAC Nametert-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
SMILESCC(C)[C@@H](C(=O)NCc1ccc(NC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)N1CCCNC1=O
InChIInChI=1S/C34H47N7O7/c1-21(2)26(41-19-9-18-35-30(41)44)28(43)36-20-22-10-14-24(15-11-22)37-27(42)23-12-16-25(17-13-23)38-29(39-31(45)47-33(3,4)5)40-32(46)48-34(6,7)8/h10-17,21,26H,9,18-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,42)(H2,38,39,40,45,46)/t26-/m0/s1
InChIKeyKRLKYAXTWABDFA-SANMLTNESA-N
XLogP5.03
TPSA179.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
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
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457429
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-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H](C(=O)NCc1ccc(NC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)N1CCCNC1=O.
What is the InChIKey of 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?
The InChIKey is KRLKYAXTWABDFA-SANMLTNESA-N. The full InChI is InChI=1S/C34H47N7O7/c1-21(2)26(41-19-9-18-35-30(41)44)28(43)36-20-22-10-14-24(15-11-22)37-27(42)23-12-16-25(17-13-23)38-29(39-31(45)47-33(3,4)5)40-32(46)48-34(6,7)8/h10-17,21,26H,9,18-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,42)(H2,38,39,40,45,46)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 665.79 g/mol, XLogP of 5.03, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170781648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).