4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C38H61N11O13 — CID 23511209

IUPAC4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CN)C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C38H61N11O13/c1-19(2)14-25(47-36(60)31(20(3)4)49-29(53)17-43-32(56)24(11-12-30(54)55)44-28(52)16-39)34(58)46-26(15-21-7-9-22(51)10-8-21)35(59)45-23(6-5-13-42-38(40)41)33(57)48-27(18-50)37(61)62/h7-10,19-20,23-27,31,50-51H,5-6,11-18,39H2,1-4H3,(H,43,56)(H,44,52)(H,45,59)(H,46,58)(H,47,60)(H,48,57)(H,49,53)(H,54,55)(H,61,62)(H4,40,41,42)
InChIKeyRQRSHXBAHIZODK-UHFFFAOYSA-N
MW879.97 g/mol
LogP-4.38
Rot. Bonds28

About 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 23511209) has the molecular formula C38H61N11O13 and a molecular weight of 879.97 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID23511209
Molecular FormulaC38H61N11O13
Molecular Weight879.97 g/mol
Exact Mass879.45
IUPAC Name4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CN)C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C38H61N11O13/c1-19(2)14-25(47-36(60)31(20(3)4)49-29(53)17-43-32(56)24(11-12-30(54)55)44-28(52)16-39)34(58)46-26(15-21-7-9-22(51)10-8-21)35(59)45-23(6-5-13-42-38(40)41)33(57)48-27(18-50)37(61)62/h7-10,19-20,23-27,31,50-51H,5-6,11-18,39H2,1-4H3,(H,43,56)(H,44,52)(H,45,59)(H,46,58)(H,47,60)(H,48,57)(H,49,53)(H,54,55)(H,61,62)(H4,40,41,42)
InChIKeyRQRSHXBAHIZODK-UHFFFAOYSA-N
XLogP-4.38
TPSA409.18 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.97
LogP ≤ 5-4.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 10124707
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10034489
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 44612012
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11556997
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 56654796
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18492591
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418512
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18489033
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44609742
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 175746564
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 10211936
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11446106

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 23511209) is 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CN)C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is RQRSHXBAHIZODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N11O13/c1-19(2)14-25(47-36(60)31(20(3)4)49-29(53)17-43-32(56)24(11-12-30(54)55)44-28(52)16-39)34(58)46-26(15-21-7-9-22(51)10-8-21)35(59)45-23(6-5-13-42-38(40)41)33(57)48-27(18-50)37(61)62/h7-10,19-20,23-27,31,50-51H,5-6,11-18,39H2,1-4H3,(H,43,56)(H,44,52)(H,45,59)(H,46,58)(H,47,60)(H,48,57)(H,49,53)(H,54,55)(H,61,62)(H4,40,41,42).
What are the key properties of 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 879.97 g/mol, XLogP of -4.38, 28 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoacetyl)amino]-5-[[2-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23511209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).