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

C43H53N7O9 — CID 10056214

IUPACbenzyl (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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C43H53N7O9/c1-27(2)22-33(42(57)48-31(39(44)54)19-21-38(53)59-26-30-16-10-5-11-17-30)47-37(52)25-45-40(55)34(23-28-12-6-3-7-13-28)49-43(58)35(24-29-14-8-4-9-15-29)50-41(56)32-18-20-36(51)46-32/h3-17,27,31-35H,18-26H2,1-2H3,(H2,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,57)(H,49,58)(H,50,56)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyHGDFFZONAJEGDW-ZZTWKDBPSA-N
MW811.94 g/mol
LogP0.86
Rot. Bonds22

About 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

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 (PubChem CID 10056214) has the molecular formula C43H53N7O9 and a molecular weight of 811.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID10056214
Molecular FormulaC43H53N7O9
Molecular Weight811.94 g/mol
Exact Mass811.39
IUPAC Namebenzyl (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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C43H53N7O9/c1-27(2)22-33(42(57)48-31(39(44)54)19-21-38(53)59-26-30-16-10-5-11-17-30)47-37(52)25-45-40(55)34(23-28-12-6-3-7-13-28)49-43(58)35(24-29-14-8-4-9-15-29)50-41(56)32-18-20-36(51)46-32/h3-17,27,31-35H,18-26H2,1-2H3,(H2,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,57)(H,49,58)(H,50,56)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyHGDFFZONAJEGDW-ZZTWKDBPSA-N
XLogP0.86
TPSA243.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 50.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(3S)-4-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 101370067
(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)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 21126444
(3S)-3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 101370061
anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10056230
benzyl 2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3119491
benzyl (2S)-2-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 51420400
(4S)-5-[[(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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-4-oxo-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 71720166
2-amino-N-[5-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide;methane
CID 172873466
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 101277382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of 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?
The InChIKey is HGDFFZONAJEGDW-ZZTWKDBPSA-N. The full InChI is InChI=1S/C43H53N7O9/c1-27(2)22-33(42(57)48-31(39(44)54)19-21-38(53)59-26-30-16-10-5-11-17-30)47-37(52)25-45-40(55)34(23-28-12-6-3-7-13-28)49-43(58)35(24-29-14-8-4-9-15-29)50-41(56)32-18-20-36(51)46-32/h3-17,27,31-35H,18-26H2,1-2H3,(H2,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,57)(H,49,58)(H,50,56)/t31-,32-,33-,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 811.94 g/mol, XLogP of 0.86, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10056214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).