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

C47H61N9O10 — CID 174034002

About 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

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 (PubChem CID 174034002) has the molecular formula C47H61N9O10 and a molecular weight of 912.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174034002
• Molecular Formula: C47H61N9O10
• Molecular Weight: 912.06 g/mol
• Exact Mass: 911.45
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CC=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc4)cc3)nc2)CC1
• InChI: InChI=1S/C47H61N9O10/c1-44(2,3)63-40(59)52-38(53-41(60)64-45(4,5)6)49-27-29-13-20-34(21-14-29)50-36(57)31-15-17-32(18-16-31)37(58)51-35-22-19-33(28-48-35)30-23-25-56(26-24-30)39(54-42(61)65-46(7,8)9)55-43(62)66-47(10,11)12/h13-23,28H,24-27H2,1-12H3,(H,50,57)(H,48,51,58)(H,54,55,61,62)(H2,49,52,53,59,60)
• InChIKey: FGTOBUUVNPNTLD-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 240.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.06
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CC=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc4)cc3)nc2)CC1.

What is the InChIKey of 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?

The InChIKey is FGTOBUUVNPNTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N9O10/c1-44(2,3)63-40(59)52-38(53-41(60)64-45(4,5)6)49-27-29-13-20-34(21-14-29)50-36(57)31-15-17-32(18-16-31)37(58)51-35-22-19-33(28-48-35)30-23-25-56(26-24-30)39(54-42(61)65-46(7,8)9)55-43(62)66-47(10,11)12/h13-23,28H,24-27H2,1-12H3,(H,50,57)(H,48,51,58)(H,54,55,61,62)(H2,49,52,53,59,60).

What are the key properties of 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?

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 has a molecular weight of 912.06 g/mol, XLogP of 8.40, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174034002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).