benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C33H46N4O7 — CID 10507960

IUPACbenzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C33H46N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-29,38H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26-,27+,28+,29-/m1/s1
InChIKeyOOIGXWNGPHUGLB-GIFPIDKJSA-N
MW610.75 g/mol
LogP3.75
Rot. Bonds13

About benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10507960) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10507960
Molecular FormulaC33H46N4O7
Molecular Weight610.75 g/mol
Exact Mass610.34
IUPAC Namebenzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C33H46N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-29,38H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26-,27+,28+,29-/m1/s1
InChIKeyOOIGXWNGPHUGLB-GIFPIDKJSA-N
XLogP3.75
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10507960) is benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OOIGXWNGPHUGLB-GIFPIDKJSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-29,38H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26-,27+,28+,29-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 610.75 g/mol, XLogP of 3.75, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3R,4R)-3-hydroxy-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10507960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).