benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate

C32H48N6O9 — CID 3103062

IUPACbenzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C32H48N6O9/c1-5-19(4)27(32(46)35-21(28(33)42)12-14-26(41)47-17-20-9-7-6-8-10-20)38-30(44)23(15-18(2)3)36-31(45)24(16-39)37-29(43)22-11-13-25(40)34-22/h6-10,18-19,21-24,27,39H,5,11-17H2,1-4H3,(H2,33,42)(H,34,40)(H,35,46)(H,36,45)(H,37,43)(H,38,44)
InChIKeyBDERCNWRQAOVNB-UHFFFAOYSA-N
MW660.77 g/mol
LogP-0.70
Rot. Bonds19

About benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate

benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate (PubChem CID 3103062) has the molecular formula C32H48N6O9 and a molecular weight of 660.77 g/mol. Its IUPAC name is benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
PubChem CID3103062
Molecular FormulaC32H48N6O9
Molecular Weight660.77 g/mol
Exact Mass660.35
IUPAC Namebenzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
SMILESCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C32H48N6O9/c1-5-19(4)27(32(46)35-21(28(33)42)12-14-26(41)47-17-20-9-7-6-8-10-20)38-30(44)23(15-18(2)3)36-31(45)24(16-39)37-29(43)22-11-13-25(40)34-22/h6-10,18-19,21-24,27,39H,5,11-17H2,1-4H3,(H2,33,42)(H,34,40)(H,35,46)(H,36,45)(H,37,43)(H,38,44)
InChIKeyBDERCNWRQAOVNB-UHFFFAOYSA-N
XLogP-0.70
TPSA235.12 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 5-0.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

benzyl (4S)-5-amino-4-[[(2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 10056214
methyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoate
CID 124775290
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
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 (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 (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-trimethylsilylamino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 11764011
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10124242
(2S)-N-[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 176995507

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
The IUPAC name of 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) is benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
The InChIKey is BDERCNWRQAOVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O9/c1-5-19(4)27(32(46)35-21(28(33)42)12-14-26(41)47-17-20-9-7-6-8-10-20)38-30(44)23(15-18(2)3)36-31(45)24(16-39)37-29(43)22-11-13-25(40)34-22/h6-10,18-19,21-24,27,39H,5,11-17H2,1-4H3,(H2,33,42)(H,34,40)(H,35,46)(H,36,45)(H,37,43)(H,38,44).
What are the key properties of benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate?
benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate has a molecular weight of 660.77 g/mol, XLogP of -0.70, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 3103062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).