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

C34H46N8O4 — CID 58185547

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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2ccc(-c3cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1
InChIInChI=1S/C34H46N8O4/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)/t27-,28-/m0/s1
InChIKeyLHUOQPWPKJGEMX-NSOVKSMOSA-N
MW630.79 g/mol
LogP6.22
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

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 (PubChem CID 58185547) has the molecular formula C34H46N8O4 and a molecular weight of 630.79 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.

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
PubChem CID58185547
Molecular FormulaC34H46N8O4
Molecular Weight630.79 g/mol
Exact Mass630.36
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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2ccc(-c3cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1
InChIInChI=1S/C34H46N8O4/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)/t27-,28-/m0/s1
InChIKeyLHUOQPWPKJGEMX-NSOVKSMOSA-N
XLogP6.22
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 56.22
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 with MolForge

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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?
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 (CID 58185547) 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.
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?
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 is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2ccc(-c3cnc(NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)cn1.
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?
The InChIKey is LHUOQPWPKJGEMX-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H46N8O4/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)/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?
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 has a molecular weight of 630.79 g/mol, XLogP of 6.22, 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 is sourced from PubChem (CID 58185547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).