tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C44H61N7O9 — CID 165118188

IUPACtert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCc1cc(NC(=O)c2ccc3c(c2)CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)ccc1C1=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C44H61N7O9/c1-27-24-32(16-17-33(27)29-19-21-50(22-20-29)35(46-37(53)57-41(2,3)4)47-38(54)58-42(5,6)7)45-34(52)30-15-14-28-18-23-51(26-31(28)25-30)36(48-39(55)59-43(8,9)10)49-40(56)60-44(11,12)13/h14-17,19,24-25H,18,20-23,26H2,1-13H3,(H,45,52)(H,46,47,53,54)(H,48,49,55,56)
InChIKeyBPSSPRYGZOLUPS-UHFFFAOYSA-N
MW832.01 g/mol
LogP8.33
Rot. Bonds3

About tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118188) has the molecular formula C44H61N7O9 and a molecular weight of 832.01 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID165118188
Molecular FormulaC44H61N7O9
Molecular Weight832.01 g/mol
Exact Mass831.45
IUPAC Nametert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCc1cc(NC(=O)c2ccc3c(c2)CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)ccc1C1=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C44H61N7O9/c1-27-24-32(16-17-33(27)29-19-21-50(22-20-29)35(46-37(53)57-41(2,3)4)47-38(54)58-42(5,6)7)45-34(52)30-15-14-28-18-23-51(26-31(28)25-30)36(48-39(55)59-43(8,9)10)49-40(56)60-44(11,12)13/h14-17,19,24-25H,18,20-23,26H2,1-13H3,(H,45,52)(H,46,47,53,54)(H,48,49,55,56)
InChIKeyBPSSPRYGZOLUPS-UHFFFAOYSA-N
XLogP8.33
TPSA189.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.01
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118188) is tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1cc(NC(=O)c2ccc3c(c2)CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)ccc1C1=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is BPSSPRYGZOLUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N7O9/c1-27-24-32(16-17-33(27)29-19-21-50(22-20-29)35(46-37(53)57-41(2,3)4)47-38(54)58-42(5,6)7)45-34(52)30-15-14-28-18-23-51(26-31(28)25-30)36(48-39(55)59-43(8,9)10)49-40(56)60-44(11,12)13/h14-17,19,24-25H,18,20-23,26H2,1-13H3,(H,45,52)(H,46,47,53,54)(H,48,49,55,56).
What are the key properties of tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 832.01 g/mol, XLogP of 8.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-7-carbonyl]amino]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).