benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C27H35N3O5S — CID 10006663

IUPACbenzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1cccs1
InChIInChI=1S/C27H35N3O5S/c1-17(2)22(24(31)21-13-9-15-36-21)28-25(32)20-12-8-14-30(20)26(33)23(18(3)4)29-27(34)35-16-19-10-6-5-7-11-19/h5-7,9-11,13,15,17-18,20,22-23H,8,12,14,16H2,1-4H3,(H,28,32)(H,29,34)/t20-,22-,23-/m0/s1
InChIKeyVSKWRERQCRJUIU-PMVMPFDFSA-N
MW513.66 g/mol
LogP4.01
Rot. Bonds10

About benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 10006663) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID10006663
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1cccs1
InChIInChI=1S/C27H35N3O5S/c1-17(2)22(24(31)21-13-9-15-36-21)28-25(32)20-12-8-14-30(20)26(33)23(18(3)4)29-27(34)35-16-19-10-6-5-7-11-19/h5-7,9-11,13,15,17-18,20,22-23H,8,12,14,16H2,1-4H3,(H,28,32)(H,29,34)/t20-,22-,23-/m0/s1
InChIKeyVSKWRERQCRJUIU-PMVMPFDFSA-N
XLogP4.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 10006663) is benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1cccs1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is VSKWRERQCRJUIU-PMVMPFDFSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-17(2)22(24(31)21-13-9-15-36-21)28-25(32)20-12-8-14-30(20)26(33)23(18(3)4)29-27(34)35-16-19-10-6-5-7-11-19/h5-7,9-11,13,15,17-18,20,22-23H,8,12,14,16H2,1-4H3,(H,28,32)(H,29,34)/t20-,22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 513.66 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-thiophen-2-ylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10006663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).