methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C42H67N7O10 — CID 22297750

IUPACmethyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCC(C)C(O)C(=O)NC(CC(C)C)C(=O)CNC(CCC(N)=O)C(=O)NC(C(=O)NCC(=O)CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)OC)C(C)CC
InChIInChI=1S/C42H67N7O10/c1-8-26(5)36(48-38(54)30(17-18-35(43)52)45-24-34(51)31(20-25(3)4)47-40(56)37(53)27(6)9-2)39(55)46-23-29(50)22-44-32(21-28-14-11-10-12-15-28)41(57)49-19-13-16-33(49)42(58)59-7/h10-12,14-15,25-27,30-33,36-37,44-45,53H,8-9,13,16-24H2,1-7H3,(H2,43,52)(H,46,55)(H,47,56)(H,48,54)
InChIKeyAEZASVYCOUXACJ-UHFFFAOYSA-N
MW830.04 g/mol
LogP0.30
Rot. Bonds27

About methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 22297750) has the molecular formula C42H67N7O10 and a molecular weight of 830.04 g/mol. Its IUPAC name is methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID22297750
Molecular FormulaC42H67N7O10
Molecular Weight830.04 g/mol
Exact Mass829.49
IUPAC Namemethyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCC(C)C(O)C(=O)NC(CC(C)C)C(=O)CNC(CCC(N)=O)C(=O)NC(C(=O)NCC(=O)CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)OC)C(C)CC
InChIInChI=1S/C42H67N7O10/c1-8-26(5)36(48-38(54)30(17-18-35(43)52)45-24-34(51)31(20-25(3)4)47-40(56)37(53)27(6)9-2)39(55)46-23-29(50)22-44-32(21-28-14-11-10-12-15-28)41(57)49-19-13-16-33(49)42(58)59-7/h10-12,14-15,25-27,30-33,36-37,44-45,53H,8-9,13,16-24H2,1-7H3,(H2,43,52)(H,46,55)(H,47,56)(H,48,54)
InChIKeyAEZASVYCOUXACJ-UHFFFAOYSA-N
XLogP0.30
TPSA255.43 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.04
LogP ≤ 50.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 22297752
methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 88590721
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 11542571
(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171352412
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 54764684
(4S)-4-amino-5-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[2-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 53327422
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 45107617
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482243
(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 131700174
2-[[2-[[1-[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 23297003
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175806867
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10235328

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 22297750) is methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CCC(C)C(O)C(=O)NC(CC(C)C)C(=O)CNC(CCC(N)=O)C(=O)NC(C(=O)NCC(=O)CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)OC)C(C)CC.
What is the InChIKey of methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AEZASVYCOUXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N7O10/c1-8-26(5)36(48-38(54)30(17-18-35(43)52)45-24-34(51)31(20-25(3)4)47-40(56)37(53)27(6)9-2)39(55)46-23-29(50)22-44-32(21-28-14-11-10-12-15-28)41(57)49-19-13-16-33(49)42(58)59-7/h10-12,14-15,25-27,30-33,36-37,44-45,53H,8-9,13,16-24H2,1-7H3,(H2,43,52)(H,46,55)(H,47,56)(H,48,54).
What are the key properties of methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 830.04 g/mol, XLogP of 0.30, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[3-[[2-[[5-amino-2-[[3-[(2-hydroxy-3-methylpentanoyl)amino]-5-methyl-2-oxohexyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22297750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).