benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate

C47H56N12O4 — CID 101226205

IUPACbenzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate
SMILESCCCCCNc1nc(Nc2cccc(Nc3nc(NCCCCC)nc(-c4cccc(NC(=O)OC(C)(C)C)c4)n3)c2)nc(-c2cccc(NC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C47H56N12O4/c1-6-8-13-26-48-41-54-39(33-20-15-22-35(28-33)52-45(60)62-31-32-18-11-10-12-19-32)56-43(58-41)50-37-24-17-25-38(30-37)51-44-57-40(55-42(59-44)49-27-14-9-7-2)34-21-16-23-36(29-34)53-46(61)63-47(3,4)5/h10-12,15-25,28-30H,6-9,13-14,26-27,31H2,1-5H3,(H,52,60)(H,53,61)(H2,48,50,54,56,58)(H2,49,51,55,57,59)
InChIKeyPCLLUVFMBGHZRT-UHFFFAOYSA-N
MW853.05 g/mol
LogP11.18
Rot. Bonds20

About benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate

benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate (PubChem CID 101226205) has the molecular formula C47H56N12O4 and a molecular weight of 853.05 g/mol. Its IUPAC name is benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate
PubChem CID101226205
Molecular FormulaC47H56N12O4
Molecular Weight853.05 g/mol
Exact Mass852.45
IUPAC Namebenzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate
SMILESCCCCCNc1nc(Nc2cccc(Nc3nc(NCCCCC)nc(-c4cccc(NC(=O)OC(C)(C)C)c4)n3)c2)nc(-c2cccc(NC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C47H56N12O4/c1-6-8-13-26-48-41-54-39(33-20-15-22-35(28-33)52-45(60)62-31-32-18-11-10-12-19-32)56-43(58-41)50-37-24-17-25-38(30-37)51-44-57-40(55-42(59-44)49-27-14-9-7-2)34-21-16-23-36(29-34)53-46(61)63-47(3,4)5/h10-12,15-25,28-30H,6-9,13-14,26-27,31H2,1-5H3,(H,52,60)(H,53,61)(H2,48,50,54,56,58)(H2,49,51,55,57,59)
InChIKeyPCLLUVFMBGHZRT-UHFFFAOYSA-N
XLogP11.18
TPSA202.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500853.05
LogP ≤ 511.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate with MolForge

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-(4-anilino-6-phenyl-1,3,5-triazin-2-yl)carbamate
CID 71605067
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate
CID 87338675
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
CID 138585730
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate
CID 67945815
benzyl N-[3-(methylamino)phenyl]carbamate;benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160548056
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate (CID 101226205) is benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate is CCCCCNc1nc(Nc2cccc(Nc3nc(NCCCCC)nc(-c4cccc(NC(=O)OC(C)(C)C)c4)n3)c2)nc(-c2cccc(NC(=O)OCc3ccccc3)c2)n1.
What is the InChIKey of benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate?
The InChIKey is PCLLUVFMBGHZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N12O4/c1-6-8-13-26-48-41-54-39(33-20-15-22-35(28-33)52-45(60)62-31-32-18-11-10-12-19-32)56-43(58-41)50-37-24-17-25-38(30-37)51-44-57-40(55-42(59-44)49-27-14-9-7-2)34-21-16-23-36(29-34)53-46(61)63-47(3,4)5/h10-12,15-25,28-30H,6-9,13-14,26-27,31H2,1-5H3,(H,52,60)(H,53,61)(H2,48,50,54,56,58)(H2,49,51,55,57,59).
What are the key properties of benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate?
benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate has a molecular weight of 853.05 g/mol, XLogP of 11.18, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate is sourced from PubChem (CID 101226205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).