benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate

C24H38N4O5 — CID 51427193

IUPACbenzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C24H38N4O5/c1-5-16(4)21(28-23(31)18(25)13-15(2)3)24(32)27-19(22(26)30)11-12-20(29)33-14-17-9-7-6-8-10-17/h6-10,15-16,18-19,21H,5,11-14,25H2,1-4H3,(H2,26,30)(H,27,32)(H,28,31)/t16-,18+,19-,21-/m0/s1
InChIKeyOFABGOUYXWMBSP-KRQVXIAISA-N
MW462.59 g/mol
LogP1.38
Rot. Bonds14

About benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate

benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate (PubChem CID 51427193) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
PubChem CID51427193
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Namebenzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C24H38N4O5/c1-5-16(4)21(28-23(31)18(25)13-15(2)3)24(32)27-19(22(26)30)11-12-20(29)33-14-17-9-7-6-8-10-17/h6-10,15-16,18-19,21H,5,11-14,25H2,1-4H3,(H2,26,30)(H,27,32)(H,28,31)/t16-,18+,19-,21-/m0/s1
InChIKeyOFABGOUYXWMBSP-KRQVXIAISA-N
XLogP1.38
TPSA153.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 3103062
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22706284
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18480570
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
CID 70390935
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate (CID 51427193) is benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
The InChIKey is OFABGOUYXWMBSP-KRQVXIAISA-N. The full InChI is InChI=1S/C24H38N4O5/c1-5-16(4)21(28-23(31)18(25)13-15(2)3)24(32)27-19(22(26)30)11-12-20(29)33-14-17-9-7-6-8-10-17/h6-10,15-16,18-19,21H,5,11-14,25H2,1-4H3,(H2,26,30)(H,27,32)(H,28,31)/t16-,18+,19-,21-/m0/s1.
What are the key properties of benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate has a molecular weight of 462.59 g/mol, XLogP of 1.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 51427193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).