2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C19H37N11O6 — CID 18242933

IUPAC2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
InChIInChI=1S/C19H37N11O6/c20-10(3-1-7-26-18(22)23)15(34)29-12(5-6-13(21)31)17(36)30-11(4-2-8-27-19(24)25)16(35)28-9-14(32)33/h10-12H,1-9,20H2,(H2,21,31)(H,28,35)(H,29,34)(H,30,36)(H,32,33)(H4,22,23,26)(H4,24,25,27)
InChIKeyMGKZBDUMQINAKP-UHFFFAOYSA-N
MW515.58 g/mol
LogP-5.14
Rot. Bonds18

About 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 18242933) has the molecular formula C19H37N11O6 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
PubChem CID18242933
Molecular FormulaC19H37N11O6
Molecular Weight515.58 g/mol
Exact Mass515.29
IUPAC Name2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
InChIInChI=1S/C19H37N11O6/c20-10(3-1-7-26-18(22)23)15(34)29-12(5-6-13(21)31)17(36)30-11(4-2-8-27-19(24)25)16(35)28-9-14(32)33/h10-12H,1-9,20H2,(H2,21,31)(H,28,35)(H,29,34)(H,30,36)(H,32,33)(H4,22,23,26)(H4,24,25,27)
InChIKeyMGKZBDUMQINAKP-UHFFFAOYSA-N
XLogP-5.14
TPSA322.51 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 5-5.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18242973
5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304325
5-(carboxymethylamino)-4-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-5-oxopentanoic acid
CID 22652583
2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 45279083
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18256508
2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 145456579
(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 25266657
3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18246952
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18240548
4-(carboxymethylamino)-3-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 22652543
5-amino-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 22700995
5-amino-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-5-oxopentanoic acid
CID 18220525

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 18242933) is 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The InChIKey is MGKZBDUMQINAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N11O6/c20-10(3-1-7-26-18(22)23)15(34)29-12(5-6-13(21)31)17(36)30-11(4-2-8-27-19(24)25)16(35)28-9-14(32)33/h10-12H,1-9,20H2,(H2,21,31)(H,28,35)(H,29,34)(H,30,36)(H,32,33)(H4,22,23,26)(H4,24,25,27).
What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 515.58 g/mol, XLogP of -5.14, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 18242933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).