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

C19H35N9O7 — CID 18233102

IUPAC5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H35N9O7/c1-9(20)15(31)26-10(3-2-8-25-19(23)24)16(32)27-11(4-6-13(21)29)17(33)28-12(18(34)35)5-7-14(22)30/h9-12H,2-8,20H2,1H3,(H2,21,29)(H2,22,30)(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H4,23,24,25)
InChIKeyFJRYJUMBXQUTCT-UHFFFAOYSA-N
MW501.55 g/mol
LogP-4.54
Rot. Bonds17

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

5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18233102) has the molecular formula C19H35N9O7 and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
PubChem CID18233102
Molecular FormulaC19H35N9O7
Molecular Weight501.55 g/mol
Exact Mass501.27
IUPAC Name5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H35N9O7/c1-9(20)15(31)26-10(3-2-8-25-19(23)24)16(32)27-11(4-6-13(21)29)17(33)28-12(18(34)35)5-7-14(22)30/h9-12H,2-8,20H2,1H3,(H2,21,29)(H2,22,30)(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H4,23,24,25)
InChIKeyFJRYJUMBXQUTCT-UHFFFAOYSA-N
XLogP-4.54
TPSA301.20 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 5-4.54
H-Bond Donors ≤ 59
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

5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18233022
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 18235002
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18233081
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 145453572
4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18218344
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 87226171
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235484
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18236275
(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11636434
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18233396
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
CID 18235003
5-amino-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 22700995

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 18233102) is 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is FJRYJUMBXQUTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N9O7/c1-9(20)15(31)26-10(3-2-8-25-19(23)24)16(32)27-11(4-6-13(21)29)17(33)28-12(18(34)35)5-7-14(22)30/h9-12H,2-8,20H2,1H3,(H2,21,29)(H2,22,30)(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H4,23,24,25).
What are the key properties of 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 501.55 g/mol, XLogP of -4.54, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18233102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).