tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C37H53N5O6 — CID 59540225

IUPACtert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H53N5O6/c1-25(2)40(23-26-13-17-28(18-14-26)38-32(43)30-11-9-21-41(30)34(45)47-36(3,4)5)24-27-15-19-29(20-16-27)39-33(44)31-12-10-22-42(31)35(46)48-37(6,7)8/h13-20,25,30-31H,9-12,21-24H2,1-8H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1
InChIKeyICUCNMHKUYIQHQ-CONSDPRKSA-N
MW663.86 g/mol
LogP6.77
Rot. Bonds9

About tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59540225) has the molecular formula C37H53N5O6 and a molecular weight of 663.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59540225
Molecular FormulaC37H53N5O6
Molecular Weight663.86 g/mol
Exact Mass663.40
IUPAC Nametert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H53N5O6/c1-25(2)40(23-26-13-17-28(18-14-26)38-32(43)30-11-9-21-41(30)34(45)47-36(3,4)5)24-27-15-19-29(20-16-27)39-33(44)31-12-10-22-42(31)35(46)48-37(6,7)8/h13-20,25,30-31H,9-12,21-24H2,1-8H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1
InChIKeyICUCNMHKUYIQHQ-CONSDPRKSA-N
XLogP6.77
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59540225) is tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)N(Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ICUCNMHKUYIQHQ-CONSDPRKSA-N. The full InChI is InChI=1S/C37H53N5O6/c1-25(2)40(23-26-13-17-28(18-14-26)38-32(43)30-11-9-21-41(30)34(45)47-36(3,4)5)24-27-15-19-29(20-16-27)39-33(44)31-12-10-22-42(31)35(46)48-37(6,7)8/h13-20,25,30-31H,9-12,21-24H2,1-8H3,(H,38,43)(H,39,44)/t30-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 663.86 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl-propan-2-ylamino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59540225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).