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

C35H53N7O10 — CID 23297003

IUPAC2-[[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
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C35H53N7O10/c1-6-20(4)29(33(49)40-26(18-43)35(51)52)41-32(48)27-13-10-14-42(27)34(50)25(16-22-11-8-7-9-12-22)39-31(47)24(17-28(36)45)38-30(46)23(15-19(2)3)37-21(5)44/h7-9,11-12,19-20,23-27,29,43H,6,10,13-18H2,1-5H3,(H2,36,45)(H,37,44)(H,38,46)(H,39,47)(H,40,49)(H,41,48)(H,51,52)
InChIKeyJNEMNBOORQUBBA-UHFFFAOYSA-N
MW731.85 g/mol
LogP-1.29
Rot. Bonds20

About 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

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 (PubChem CID 23297003) has the molecular formula C35H53N7O10 and a molecular weight of 731.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID23297003
Molecular FormulaC35H53N7O10
Molecular Weight731.85 g/mol
Exact Mass731.39
IUPAC Name2-[[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
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C35H53N7O10/c1-6-20(4)29(33(49)40-26(18-43)35(51)52)41-32(48)27-13-10-14-42(27)34(50)25(16-22-11-8-7-9-12-22)39-31(47)24(17-28(36)45)38-30(46)23(15-19(2)3)37-21(5)44/h7-9,11-12,19-20,23-27,29,43H,6,10,13-18H2,1-5H3,(H2,36,45)(H,37,44)(H,38,46)(H,39,47)(H,40,49)(H,41,48)(H,51,52)
InChIKeyJNEMNBOORQUBBA-UHFFFAOYSA-N
XLogP-1.29
TPSA266.43 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.85
LogP ≤ 5-1.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10147573
(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
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175730938
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 657022
2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 21155753
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 21121449
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22703536
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 132850385
(4S)-4-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 16729418
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10235409
(3R)-3-acetamido-4-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 138107507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 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?
The InChIKey is JNEMNBOORQUBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O10/c1-6-20(4)29(33(49)40-26(18-43)35(51)52)41-32(48)27-13-10-14-42(27)34(50)25(16-22-11-8-7-9-12-22)39-31(47)24(17-28(36)45)38-30(46)23(15-19(2)3)37-21(5)44/h7-9,11-12,19-20,23-27,29,43H,6,10,13-18H2,1-5H3,(H2,36,45)(H,37,44)(H,38,46)(H,39,47)(H,40,49)(H,41,48)(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 731.85 g/mol, XLogP of -1.29, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).