ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

C51H71N5O14 — CID 137361431

IUPACditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C51H71N5O14/c1-13-16-17-18-35(38(14-2)56(31-57)70-46(62)33-21-19-32(20-22-33)29-52-48(64)69-51(10,11)12)43(59)53-30-54-45(61)40-26-25-39(66-40)34-23-24-36(41(27-34)65-15-3)44(60)55-37(47(63)68-50(7,8)9)28-42(58)67-49(4,5)6/h19-27,31,35,37-38H,13-18,28-30H2,1-12H3,(H,52,64)(H,53,59)(H,54,61)(H,55,60)/t35?,37?,38-/m1/s1
InChIKeyJOAVUSGACUUEFL-JLGAWXRVSA-N
MW978.15 g/mol
LogP7.55
Rot. Bonds24

About ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (PubChem CID 137361431) has the molecular formula C51H71N5O14 and a molecular weight of 978.15 g/mol. Its IUPAC name is ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
PubChem CID137361431
Molecular FormulaC51H71N5O14
Molecular Weight978.15 g/mol
Exact Mass977.50
IUPAC Nameditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C51H71N5O14/c1-13-16-17-18-35(38(14-2)56(31-57)70-46(62)33-21-19-32(20-22-33)29-52-48(64)69-51(10,11)12)43(59)53-30-54-45(61)40-26-25-39(66-40)34-23-24-36(41(27-34)65-15-3)44(60)55-37(47(63)68-50(7,8)9)28-42(58)67-49(4,5)6/h19-27,31,35,37-38H,13-18,28-30H2,1-12H3,(H,52,64)(H,53,59)(H,54,61)(H,55,60)/t35?,37?,38-/m1/s1
InChIKeyJOAVUSGACUUEFL-JLGAWXRVSA-N
XLogP7.55
TPSA247.21 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.15
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
The IUPAC name of ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (CID 137361431) is ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
The canonical SMILES for ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
The InChIKey is JOAVUSGACUUEFL-JLGAWXRVSA-N. The full InChI is InChI=1S/C51H71N5O14/c1-13-16-17-18-35(38(14-2)56(31-57)70-46(62)33-21-19-32(20-22-33)29-52-48(64)69-51(10,11)12)43(59)53-30-54-45(61)40-26-25-39(66-40)34-23-24-36(41(27-34)65-15-3)44(60)55-37(47(63)68-50(7,8)9)28-42(58)67-49(4,5)6/h19-27,31,35,37-38H,13-18,28-30H2,1-12H3,(H,52,64)(H,53,59)(H,54,61)(H,55,60)/t35?,37?,38-/m1/s1.
What are the key properties of ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate has a molecular weight of 978.15 g/mol, XLogP of 7.55, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is sourced from PubChem (CID 137361431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).