benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate

C32H43N3O6 — CID 57145734

IUPACbenzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O6/c1-22(2)15-27(33-31(38)40-20-24-11-7-5-8-12-24)17-26-18-35(19-29(26)36)30(37)28(16-23(3)4)34-32(39)41-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,33,38)(H,34,39)/t26?,27-,28-/m0/s1
InChIKeyHLNMJILITIMACI-UWDVWBIHSA-N
MW565.71 g/mol
LogP5.09
Rot. Bonds13

About benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate (PubChem CID 57145734) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate
PubChem CID57145734
Molecular FormulaC32H43N3O6
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N3O6/c1-22(2)15-27(33-31(38)40-20-24-11-7-5-8-12-24)17-26-18-35(19-29(26)36)30(37)28(16-23(3)4)34-32(39)41-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,33,38)(H,34,39)/t26?,27-,28-/m0/s1
InChIKeyHLNMJILITIMACI-UWDVWBIHSA-N
XLogP5.09
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate (CID 57145734) is benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate is CC(C)C[C@@H](CC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate?
The InChIKey is HLNMJILITIMACI-UWDVWBIHSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-22(2)15-27(33-31(38)40-20-24-11-7-5-8-12-24)17-26-18-35(19-29(26)36)30(37)28(16-23(3)4)34-32(39)41-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,33,38)(H,34,39)/t26?,27-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate has a molecular weight of 565.71 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-4-oxopyrrolidin-3-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 57145734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).