benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H36N4O5 — CID 54505071

IUPACbenzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C30H36N4O5/c1-21(2)15-27(34-30(38)39-20-22-9-4-3-5-10-22)29(37)33-19-25(35)18-32-28(36)17-23-11-8-12-24(16-23)26-13-6-7-14-31-26/h3-14,16,21,25,27,35H,15,17-20H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t25?,27-/m0/s1
InChIKeyYFCIDVKNMKFQTC-GPNIZQGCSA-N
MW532.64 g/mol
LogP3.23
Rot. Bonds13

About benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 54505071) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID54505071
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Namebenzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(O)CNC(=O)Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C30H36N4O5/c1-21(2)15-27(34-30(38)39-20-22-9-4-3-5-10-22)29(37)33-19-25(35)18-32-28(36)17-23-11-8-12-24(16-23)26-13-6-7-14-31-26/h3-14,16,21,25,27,35H,15,17-20H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t25?,27-/m0/s1
InChIKeyYFCIDVKNMKFQTC-GPNIZQGCSA-N
XLogP3.23
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
CID 70196744
N-[(2S)-2-amino-3-hydroxybutyl]-2-(3-pyridin-2-ylphenyl)acetamide
CID 70196813
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(2-methylpropanoylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10816585
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 54505071) is benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YFCIDVKNMKFQTC-GPNIZQGCSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-21(2)15-27(34-30(38)39-20-22-9-4-3-5-10-22)29(37)33-19-25(35)18-32-28(36)17-23-11-8-12-24(16-23)26-13-6-7-14-31-26/h3-14,16,21,25,27,35H,15,17-20H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t25?,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 532.64 g/mol, XLogP of 3.23, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54505071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).