tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate

C28H38ClFN4O5 — CID 58103608

IUPACtert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
SMILESCC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C28H38ClFN4O5/c1-16(35)23-22(31)21(25(36)38-27(2,3)4)24(34(23)14-17-13-18(30)10-11-20(17)29)33-12-8-9-19(15-33)32-26(37)39-28(5,6)7/h10-11,13,19H,8-9,12,14-15,31H2,1-7H3,(H,32,37)/t19-/m1/s1
InChIKeyWBRFZJGTMRBGKH-LJQANCHMSA-N
MW565.09 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate

tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate (PubChem CID 58103608) has the molecular formula C28H38ClFN4O5 and a molecular weight of 565.09 g/mol. Its IUPAC name is tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
PubChem CID58103608
Molecular FormulaC28H38ClFN4O5
Molecular Weight565.09 g/mol
Exact Mass564.25
IUPAC Nametert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
SMILESCC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C28H38ClFN4O5/c1-16(35)23-22(31)21(25(36)38-27(2,3)4)24(34(23)14-17-13-18(30)10-11-20(17)29)33-12-8-9-19(15-33)32-26(37)39-28(5,6)7/h10-11,13,19H,8-9,12,14-15,31H2,1-7H3,(H,32,37)/t19-/m1/s1
InChIKeyWBRFZJGTMRBGKH-LJQANCHMSA-N
XLogP5.56
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.09
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate (CID 58103608) is tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate is CC(=O)c1c(N)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl.
What is the InChIKey of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
The InChIKey is WBRFZJGTMRBGKH-LJQANCHMSA-N. The full InChI is InChI=1S/C28H38ClFN4O5/c1-16(35)23-22(31)21(25(36)38-27(2,3)4)24(34(23)14-17-13-18(30)10-11-20(17)29)33-12-8-9-19(15-33)32-26(37)39-28(5,6)7/h10-11,13,19H,8-9,12,14-15,31H2,1-7H3,(H,32,37)/t19-/m1/s1.
What are the key properties of tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate has a molecular weight of 565.09 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-4-amino-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 58103608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).