2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

C38H69N15O13 — CID 19070680

IUPAC2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C38H69N15O13/c1-17(2)26(40)32(61)52-28(19(4)56)34(63)49-22(9-6-14-46-38(43)44)35(64)53-15-7-10-24(53)31(60)51-27(18(3)55)33(62)48-21(11-12-25(39)57)30(59)47-20(8-5-13-45-37(41)42)29(58)50-23(16-54)36(65)66/h17-24,26-28,54-56H,5-16,40H2,1-4H3,(H2,39,57)(H,47,59)(H,48,62)(H,49,63)(H,50,58)(H,51,60)(H,52,61)(H,65,66)(H4,41,42,45)(H4,43,44,46)
InChIKeyMPRSQMLCHZDFPB-UHFFFAOYSA-N
MW944.06 g/mol
LogP-7.92
Rot. Bonds29

About 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19070680) has the molecular formula C38H69N15O13 and a molecular weight of 944.06 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID19070680
Molecular FormulaC38H69N15O13
Molecular Weight944.06 g/mol
Exact Mass943.52
IUPAC Name2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)C(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C38H69N15O13/c1-17(2)26(40)32(61)52-28(19(4)56)34(63)49-22(9-6-14-46-38(43)44)35(64)53-15-7-10-24(53)31(60)51-27(18(3)55)33(62)48-21(11-12-25(39)57)30(59)47-20(8-5-13-45-37(41)42)29(58)50-23(16-54)36(65)66/h17-24,26-28,54-56H,5-16,40H2,1-4H3,(H2,39,57)(H,47,59)(H,48,62)(H,49,63)(H,50,58)(H,51,60)(H,52,61)(H,65,66)(H4,41,42,45)(H4,43,44,46)
InChIKeyMPRSQMLCHZDFPB-UHFFFAOYSA-N
XLogP-7.92
TPSA490.81 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.06
LogP ≤ 5-7.92
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

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 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10417634
(4S)-4-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 175706792
(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 175725303
(3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 175884357
5-amino-2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18246395
5-amino-2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18750713
(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 175691915
2-[[2-[[1-[2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
CID 18378072
(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[1-[(2S,3R)-2-[[(2S)-2-[[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]azetidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 24803040
(2S)-6-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 25066939
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11506267
(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25167105

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (CID 19070680) is 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is CC(C)C(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is MPRSQMLCHZDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N15O13/c1-17(2)26(40)32(61)52-28(19(4)56)34(63)49-22(9-6-14-46-38(43)44)35(64)53-15-7-10-24(53)31(60)51-27(18(3)55)33(62)48-21(11-12-25(39)57)30(59)47-20(8-5-13-45-37(41)42)29(58)50-23(16-54)36(65)66/h17-24,26-28,54-56H,5-16,40H2,1-4H3,(H2,39,57)(H,47,59)(H,48,62)(H,49,63)(H,50,58)(H,51,60)(H,52,61)(H,65,66)(H4,41,42,45)(H4,43,44,46).
What are the key properties of 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 944.06 g/mol, XLogP of -7.92, 29 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19070680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).