2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C30H49N9O15 — CID 21226188

IUPAC2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C30H49N9O15/c1-13(2)9-17(27(50)36-16(30(53)54)5-8-23(44)45)37-28(51)18(10-24(46)47)38-29(52)19(12-40)39-26(49)15(4-7-21(33)42)35-25(48)14(3-6-20(32)41)34-22(43)11-31/h13-19,40H,3-12,31H2,1-2H3,(H2,32,41)(H2,33,42)(H,34,43)(H,35,48)(H,36,50)(H,37,51)(H,38,52)(H,39,49)(H,44,45)(H,46,47)(H,53,54)
InChIKeyYWTUDCCPODQWLQ-UHFFFAOYSA-N
MW775.77 g/mol
LogP-6.15
Rot. Bonds27

About 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 21226188) has the molecular formula C30H49N9O15 and a molecular weight of 775.77 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID21226188
Molecular FormulaC30H49N9O15
Molecular Weight775.77 g/mol
Exact Mass775.33
IUPAC Name2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C30H49N9O15/c1-13(2)9-17(27(50)36-16(30(53)54)5-8-23(44)45)37-28(51)18(10-24(46)47)38-29(52)19(12-40)39-26(49)15(4-7-21(33)42)35-25(48)14(3-6-20(32)41)34-22(43)11-31/h13-19,40H,3-12,31H2,1-2H3,(H2,32,41)(H2,33,42)(H,34,43)(H,35,48)(H,36,50)(H,37,51)(H,38,52)(H,39,49)(H,44,45)(H,46,47)(H,53,54)
InChIKeyYWTUDCCPODQWLQ-UHFFFAOYSA-N
XLogP-6.15
TPSA418.93 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.77
LogP ≤ 5-6.15
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10147824
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18488815
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 46832258
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18490747
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698782
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 101397082
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18486541
5-amino-2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22619185
3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18487186
3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486056
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18488804

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 21226188) is 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is YWTUDCCPODQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N9O15/c1-13(2)9-17(27(50)36-16(30(53)54)5-8-23(44)45)37-28(51)18(10-24(46)47)38-29(52)19(12-40)39-26(49)15(4-7-21(33)42)35-25(48)14(3-6-20(32)41)34-22(43)11-31/h13-19,40H,3-12,31H2,1-2H3,(H2,32,41)(H2,33,42)(H,34,43)(H,35,48)(H,36,50)(H,37,51)(H,38,52)(H,39,49)(H,44,45)(H,46,47)(H,53,54).
What are the key properties of 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 775.77 g/mol, XLogP of -6.15, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 21226188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).