benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C26H30N6O5 — CID 70462009

IUPACbenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)NC(=O)c1ccccn1
InChIInChI=1S/C26H30N6O5/c1-17(2)12-21(25(35)32-23(33)20-10-6-7-11-28-20)30-24(34)22(13-19-14-27-16-29-19)31-26(36)37-15-18-8-4-3-5-9-18/h3-11,14,16-17,21-22H,12-13,15H2,1-2H3,(H,27,29)(H,30,34)(H,31,36)(H,32,33,35)/t21-,22-/m0/s1
InChIKeySLMPFJWCVGWMPW-VXKWHMMOSA-N
MW506.56 g/mol
LogP2.13
Rot. Bonds11

About benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70462009) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID70462009
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)NC(=O)c1ccccn1
InChIInChI=1S/C26H30N6O5/c1-17(2)12-21(25(35)32-23(33)20-10-6-7-11-28-20)30-24(34)22(13-19-14-27-16-29-19)31-26(36)37-15-18-8-4-3-5-9-18/h3-11,14,16-17,21-22H,12-13,15H2,1-2H3,(H,27,29)(H,30,34)(H,31,36)(H,32,33,35)/t21-,22-/m0/s1
InChIKeySLMPFJWCVGWMPW-VXKWHMMOSA-N
XLogP2.13
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 70462009) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)NC(=O)c1ccccn1.
What is the InChIKey of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SLMPFJWCVGWMPW-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-17(2)12-21(25(35)32-23(33)20-10-6-7-11-28-20)30-24(34)22(13-19-14-27-16-29-19)31-26(36)37-15-18-8-4-3-5-9-18/h3-11,14,16-17,21-22H,12-13,15H2,1-2H3,(H,27,29)(H,30,34)(H,31,36)(H,32,33,35)/t21-,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 506.56 g/mol, XLogP of 2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxo-1-(pyridine-2-carbonylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70462009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).