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

C29H39ClFN5O6 — CID 58103611

IUPACtert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
SMILESCC(=O)c1c(NC(N)=O)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C29H39ClFN5O6/c1-16(37)23-22(34-26(32)39)21(25(38)41-28(2,3)4)24(36(23)14-17-13-18(31)10-11-20(17)30)35-12-8-9-19(15-35)33-27(40)42-29(5,6)7/h10-11,13,19H,8-9,12,14-15H2,1-7H3,(H,33,40)(H3,32,34,39)/t19-/m1/s1
InChIKeyJSHAPPIIICGBTL-LJQANCHMSA-N
MW608.11 g/mol
LogP5.47
Rot. Bonds7

About tert-butyl 5-acetyl-4-(carbamoylamino)-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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate (PubChem CID 58103611) has the molecular formula C29H39ClFN5O6 and a molecular weight of 608.11 g/mol. Its IUPAC name is tert-butyl 5-acetyl-4-(carbamoylamino)-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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
PubChem CID58103611
Molecular FormulaC29H39ClFN5O6
Molecular Weight608.11 g/mol
Exact Mass607.26
IUPAC Nametert-butyl 5-acetyl-4-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate
SMILESCC(=O)c1c(NC(N)=O)c(C(=O)OC(C)(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C29H39ClFN5O6/c1-16(37)23-22(34-26(32)39)21(25(38)41-28(2,3)4)24(36(23)14-17-13-18(31)10-11-20(17)30)35-12-8-9-19(15-35)33-27(40)42-29(5,6)7/h10-11,13,19H,8-9,12,14-15H2,1-7H3,(H,33,40)(H3,32,34,39)/t19-/m1/s1
InChIKeyJSHAPPIIICGBTL-LJQANCHMSA-N
XLogP5.47
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-acetyl-4-(carbamoylamino)-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-(carbamoylamino)-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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate (CID 58103611) is tert-butyl 5-acetyl-4-(carbamoylamino)-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-(carbamoylamino)-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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate is CC(=O)c1c(NC(N)=O)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-(carbamoylamino)-1-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-3-carboxylate?
The InChIKey is JSHAPPIIICGBTL-LJQANCHMSA-N. The full InChI is InChI=1S/C29H39ClFN5O6/c1-16(37)23-22(34-26(32)39)21(25(38)41-28(2,3)4)24(36(23)14-17-13-18(31)10-11-20(17)30)35-12-8-9-19(15-35)33-27(40)42-29(5,6)7/h10-11,13,19H,8-9,12,14-15H2,1-7H3,(H,33,40)(H3,32,34,39)/t19-/m1/s1.
What are the key properties of tert-butyl 5-acetyl-4-(carbamoylamino)-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-(carbamoylamino)-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 608.11 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-4-(carbamoylamino)-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 58103611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).