tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H34ClFN10O6 — CID 154062848

IUPACtert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)NN=C(N)[C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)c(F)n1
InChIInChI=1S/C32H34ClFN10O6/c1-31(2,3)49-29(47)44(30(48)50-32(4,5)6)24-12-9-20(26(34)37-24)28(46)39-38-27(35)23-11-8-19-13-17(14-25(45)43(19)23)21-15-18(33)7-10-22(21)42-16-36-40-41-42/h7,9-10,12-16,23H,8,11H2,1-6H3,(H2,35,38)(H,39,46)/t23-/m0/s1
InChIKeyMIWOUBBPHKGRJR-QHCPKHFHSA-N
MW709.14 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154062848) has the molecular formula C32H34ClFN10O6 and a molecular weight of 709.14 g/mol. Its IUPAC name is tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID154062848
Molecular FormulaC32H34ClFN10O6
Molecular Weight709.14 g/mol
Exact Mass708.23
IUPAC Nametert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)NN=C(N)[C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)c(F)n1
InChIInChI=1S/C32H34ClFN10O6/c1-31(2,3)49-29(47)44(30(48)50-32(4,5)6)24-12-9-20(26(34)37-24)28(46)39-38-27(35)23-11-8-19-13-17(14-25(45)43(19)23)21-15-18(33)7-10-22(21)42-16-36-40-41-42/h7,9-10,12-16,23H,8,11H2,1-6H3,(H2,35,38)(H,39,46)/t23-/m0/s1
InChIKeyMIWOUBBPHKGRJR-QHCPKHFHSA-N
XLogP4.54
TPSA201.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.14
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154062848) is tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)NN=C(N)[C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)c(F)n1.
What is the InChIKey of tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MIWOUBBPHKGRJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34ClFN10O6/c1-31(2,3)49-29(47)44(30(48)50-32(4,5)6)24-12-9-20(26(34)37-24)28(46)39-38-27(35)23-11-8-19-13-17(14-25(45)43(19)23)21-15-18(33)7-10-22(21)42-16-36-40-41-42/h7,9-10,12-16,23H,8,11H2,1-6H3,(H2,35,38)(H,39,46)/t23-/m0/s1.
What are the key properties of tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 709.14 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[amino-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]methylidene]amino]carbamoyl]-6-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154062848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).