tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate

C52H87N9O12 — CID 134554312

IUPACtert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)/N=C(\N(CCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(CCCc1ccc(C2=NCCCN2C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C52H87N9O12/c1-47(2,3)68-41(62)56-39(57-42(63)69-48(4,5)6)54-30-23-21-19-20-22-24-32-60(45(66)72-51(13,14)15)40(58-43(64)70-49(7,8)9)61(46(67)73-52(16,17)18)33-25-27-37-29-28-36(35-55-37)38-53-31-26-34-59(38)44(65)71-50(10,11)12/h28-29,35H,19-27,30-34H2,1-18H3,(H2,54,56,57,62,63)/b58-40+
InChIKeyBHLVMYSFNDMQAH-ONVMIELGSA-N
MW1030.32 g/mol
LogP10.91
Rot. Bonds14

About tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate

tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate (PubChem CID 134554312) has the molecular formula C52H87N9O12 and a molecular weight of 1030.32 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
PubChem CID134554312
Molecular FormulaC52H87N9O12
Molecular Weight1030.32 g/mol
Exact Mass1029.65
IUPAC Nametert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)/N=C(\N(CCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(CCCc1ccc(C2=NCCCN2C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C52H87N9O12/c1-47(2,3)68-41(62)56-39(57-42(63)69-48(4,5)6)54-30-23-21-19-20-22-24-32-60(45(66)72-51(13,14)15)40(58-43(64)70-49(7,8)9)61(46(67)73-52(16,17)18)33-25-27-37-29-28-36(35-55-37)38-53-31-26-34-59(38)44(65)71-50(10,11)12/h28-29,35H,19-27,30-34H2,1-18H3,(H2,54,56,57,62,63)/b58-40+
InChIKeyBHLVMYSFNDMQAH-ONVMIELGSA-N
XLogP10.91
TPSA241.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.32
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 149099037
tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 134554323
tert-butyl 2-[4-[3-[2-imino-3-[10-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(2-methylpropan-2-yl)oxycarbonylimino]decyl]imidazol-1-yl]propoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate
CID 159502237
tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate
CID 42626179
tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118156
tert-butyl N-[4-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165119071
tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15457951
tert-butyl N-[4-[[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54405748
tert-butyl N-[[4-[6-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174034002
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl N-[[4-[5-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate (CID 134554312) is tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate is CC(C)(C)OC(=O)/N=C(\N(CCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(CCCc1ccc(C2=NCCCN2C(=O)OC(C)(C)C)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The InChIKey is BHLVMYSFNDMQAH-ONVMIELGSA-N. The full InChI is InChI=1S/C52H87N9O12/c1-47(2,3)68-41(62)56-39(57-42(63)69-48(4,5)6)54-30-23-21-19-20-22-24-32-60(45(66)72-51(13,14)15)40(58-43(64)70-49(7,8)9)61(46(67)73-52(16,17)18)33-25-27-37-29-28-36(35-55-37)38-53-31-26-34-59(38)44(65)71-50(10,11)12/h28-29,35H,19-27,30-34H2,1-18H3,(H2,54,56,57,62,63)/b58-40+.
What are the key properties of tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate?
tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate has a molecular weight of 1030.32 g/mol, XLogP of 10.91, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[3-[[(E)-N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-pyridinyl]-5,6-dihydro-4H-pyrimidine-1-carboxylate is sourced from PubChem (CID 134554312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).