tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

C34H39ClN6O5S — CID 129278958

IUPACtert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C34H39ClN6O5S/c1-34(2,3)46-33(43)40-18-10-17-29(40)31(42)37-22-11-9-12-23(19-22)38-32-36-20-27(35)30(39-32)26-21-41(28-16-8-7-15-25(26)28)47(44,45)24-13-5-4-6-14-24/h4-8,13-16,20-23,29H,9-12,17-19H2,1-3H3,(H,37,42)(H,36,38,39)/t22-,23+,29?/m0/s1
InChIKeyJTRPVRUHMYWVQX-ODCDIBDESA-N
MW679.24 g/mol
LogP6.23
Rot. Bonds7

About tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 129278958) has the molecular formula C34H39ClN6O5S and a molecular weight of 679.24 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID129278958
Molecular FormulaC34H39ClN6O5S
Molecular Weight679.24 g/mol
Exact Mass678.24
IUPAC Nametert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C34H39ClN6O5S/c1-34(2,3)46-33(43)40-18-10-17-29(40)31(42)37-22-11-9-12-23(19-22)38-32-36-20-27(35)30(39-32)26-21-41(28-16-8-7-15-25(26)28)47(44,45)24-13-5-4-6-14-24/h4-8,13-16,20-23,29H,9-12,17-19H2,1-3H3,(H,37,42)(H,36,38,39)/t22-,23+,29?/m0/s1
InChIKeyJTRPVRUHMYWVQX-ODCDIBDESA-N
XLogP6.23
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.24
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (CID 129278958) is tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JTRPVRUHMYWVQX-ODCDIBDESA-N. The full InChI is InChI=1S/C34H39ClN6O5S/c1-34(2,3)46-33(43)40-18-10-17-29(40)31(42)37-22-11-9-12-23(19-22)38-32-36-20-27(35)30(39-32)26-21-41(28-16-8-7-15-25(26)28)47(44,45)24-13-5-4-6-14-24/h4-8,13-16,20-23,29H,9-12,17-19H2,1-3H3,(H,37,42)(H,36,38,39)/t22-,23+,29?/m0/s1.
What are the key properties of tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 679.24 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129278958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).