tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane

C34H50N8O4S2 — CID 161106322

IUPACtert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2ccc(-c3cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1.S.S
InChIInChI=1S/C34H46N8O4.2H2S/c1-33(2,3)45-31(43)41-15-7-9-27(41)21-39-29-35-17-25(18-36-29)23-11-13-24(14-12-23)26-19-37-30(38-20-26)40-22-28-10-8-16-42(28)32(44)46-34(4,5)6;;/h11-14,17-20,27-28H,7-10,15-16,21-22H2,1-6H3,(H,35,36,39)(H,37,38,40);2*1H2/t27-,28-;;/m0../s1
InChIKeyUJCGJCVBKKWOFG-QLBXQKMFSA-N
MW698.96 g/mol
LogP6.45
Rot. Bonds8

About tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 161106322) has the molecular formula C34H50N8O4S2 and a molecular weight of 698.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
PubChem CID161106322
Molecular FormulaC34H50N8O4S2
Molecular Weight698.96 g/mol
Exact Mass698.34
IUPAC Nametert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2ccc(-c3cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1.S.S
InChIInChI=1S/C34H46N8O4.2H2S/c1-33(2,3)45-31(43)41-15-7-9-27(41)21-39-29-35-17-25(18-36-29)23-11-13-24(14-12-23)26-19-37-30(38-20-26)40-22-28-10-8-16-42(28)32(44)46-34(4,5)6;;/h11-14,17-20,27-28H,7-10,15-16,21-22H2,1-6H3,(H,35,36,39)(H,37,38,40);2*1H2/t27-,28-;;/m0../s1
InChIKeyUJCGJCVBKKWOFG-QLBXQKMFSA-N
XLogP6.45
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.96
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl 2-methyl-2-[[[5-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 123774890
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane (CID 161106322) is tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2ccc(-c3cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1.S.S.
What is the InChIKey of tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is UJCGJCVBKKWOFG-QLBXQKMFSA-N. The full InChI is InChI=1S/C34H46N8O4.2H2S/c1-33(2,3)45-31(43)41-15-7-9-27(41)21-39-29-35-17-25(18-36-29)23-11-13-24(14-12-23)26-19-37-30(38-20-26)40-22-28-10-8-16-42(28)32(44)46-34(4,5)6;;/h11-14,17-20,27-28H,7-10,15-16,21-22H2,1-6H3,(H,35,36,39)(H,37,38,40);2*1H2/t27-,28-;;/m0../s1.
What are the key properties of tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane?
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 698.96 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 161106322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).