methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C38H58N6O9 — CID 146683889

IUPACmethyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)CNC(=O)C1CCCN1C(=O)C(O)C(C)C
InChIInChI=1S/C38H58N6O9/c1-23(2)20-29(41(6)31(45)22-39-33(47)27-16-12-18-43(27)37(51)32(46)24(3)4)34(48)40-25(5)35(49)42(7)30(21-26-14-10-9-11-15-26)36(50)44-19-13-17-28(44)38(52)53-8/h9-11,14-15,23-25,27-30,32,46H,12-13,16-22H2,1-8H3,(H,39,47)(H,40,48)
InChIKeyJQMRBQCVOQBYQU-UHFFFAOYSA-N
MW742.92 g/mol
LogP0.72
Rot. Bonds16

About methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 146683889) has the molecular formula C38H58N6O9 and a molecular weight of 742.92 g/mol. Its IUPAC name is methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID146683889
Molecular FormulaC38H58N6O9
Molecular Weight742.92 g/mol
Exact Mass742.43
IUPAC Namemethyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)CNC(=O)C1CCCN1C(=O)C(O)C(C)C
InChIInChI=1S/C38H58N6O9/c1-23(2)20-29(41(6)31(45)22-39-33(47)27-16-12-18-43(27)37(51)32(46)24(3)4)34(48)40-25(5)35(49)42(7)30(21-26-14-10-9-11-15-26)36(50)44-19-13-17-28(44)38(52)53-8/h9-11,14-15,23-25,27-30,32,46H,12-13,16-22H2,1-8H3,(H,39,47)(H,40,48)
InChIKeyJQMRBQCVOQBYQU-UHFFFAOYSA-N
XLogP0.72
TPSA185.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.92
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-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
methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10931081
methyl 1-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[6-[4-(4-hydroxyphenyl)butanoylamino]hexanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 163111042
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-3-methylbutanoyl]-methylamino]butanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]pentanedioic acid
CID 10534314
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide
CID 122467941
2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbut-2-enoic acid
CID 10079859
methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 102367681
methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 10501507
methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 88745757
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
tert-butyl (2S)-2-[[(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-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713701

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 146683889) is methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)CNC(=O)C1CCCN1C(=O)C(O)C(C)C.
What is the InChIKey of methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is JQMRBQCVOQBYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N6O9/c1-23(2)20-29(41(6)31(45)22-39-33(47)27-16-12-18-43(27)37(51)32(46)24(3)4)34(48)40-25(5)35(49)42(7)30(21-26-14-10-9-11-15-26)36(50)44-19-13-17-28(44)38(52)53-8/h9-11,14-15,23-25,27-30,32,46H,12-13,16-22H2,1-8H3,(H,39,47)(H,40,48).
What are the key properties of methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 742.92 g/mol, XLogP of 0.72, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 146683889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).