benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate

C34H43N5O5 — CID 10722309

IUPACbenzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t27-,29-,30?/m0/s1
InChIKeyDLJDOHHQJSCLFD-CVYBXRIJSA-N
MW601.75 g/mol
LogP4.09
Rot. Bonds13

About benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate (PubChem CID 10722309) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate
PubChem CID10722309
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t27-,29-,30?/m0/s1
InChIKeyDLJDOHHQJSCLFD-CVYBXRIJSA-N
XLogP4.09
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate (CID 10722309) is benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate is CC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate?
The InChIKey is DLJDOHHQJSCLFD-CVYBXRIJSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t27-,29-,30?/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 601.75 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[3-[[(2S)-4-methyl-2-(quinoline-7-carbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 10722309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).