benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C41H56N6O7 — CID 131722144

IUPACbenzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C41H56N6O7/c1-27(2)34(43-37(49)32-20-13-24-47(32)41(53)54-26-30-17-10-7-11-18-30)39(51)44(5)35(28(3)4)40(52)46-23-14-21-33(46)38(50)45-22-12-19-31(45)36(48)42-25-29-15-8-6-9-16-29/h6-11,15-18,27-28,31-35H,12-14,19-26H2,1-5H3,(H,42,48)(H,43,49)/t31-,32+,33-,34-,35-/m0/s1
InChIKeyGVTWGZRKPHTGST-XJZSZEIDSA-N
MW744.93 g/mol
LogP3.71
Rot. Bonds13

About benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 131722144) has the molecular formula C41H56N6O7 and a molecular weight of 744.93 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID131722144
Molecular FormulaC41H56N6O7
Molecular Weight744.93 g/mol
Exact Mass744.42
IUPAC Namebenzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C41H56N6O7/c1-27(2)34(43-37(49)32-20-13-24-47(32)41(53)54-26-30-17-10-7-11-18-30)39(51)44(5)35(28(3)4)40(52)46-23-14-21-33(46)38(50)45-22-12-19-31(45)36(48)42-25-29-15-8-6-9-16-29/h6-11,15-18,27-28,31-35H,12-14,19-26H2,1-5H3,(H,42,48)(H,43,49)/t31-,32+,33-,34-,35-/m0/s1
InChIKeyGVTWGZRKPHTGST-XJZSZEIDSA-N
XLogP3.71
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.93
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 131722144) is benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GVTWGZRKPHTGST-XJZSZEIDSA-N. The full InChI is InChI=1S/C41H56N6O7/c1-27(2)34(43-37(49)32-20-13-24-47(32)41(53)54-26-30-17-10-7-11-18-30)39(51)44(5)35(28(3)4)40(52)46-23-14-21-33(46)38(50)45-22-12-19-31(45)36(48)42-25-29-15-8-6-9-16-29/h6-11,15-18,27-28,31-35H,12-14,19-26H2,1-5H3,(H,42,48)(H,43,49)/t31-,32+,33-,34-,35-/m0/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 744.93 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 131722144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).