N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide

C9H18N6O6 — CID 20822529

IUPACN-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide
SMILESNCNC(=O)CC(=O)NC(O)(O)NC(=O)CC(=O)NCN
InChIInChI=1S/C9H18N6O6/c10-3-12-5(16)1-7(18)14-9(20,21)15-8(19)2-6(17)13-4-11/h20-21H,1-4,10-11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)
InChIKeyDNOJRGNACICJKJ-UHFFFAOYSA-N
MW306.28 g/mol
LogP-5.34
Rot. Bonds8

About N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide

N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide (PubChem CID 20822529) has the molecular formula C9H18N6O6 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide.

Molecular Properties

Compound NameN-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide
PubChem CID20822529
Molecular FormulaC9H18N6O6
Molecular Weight306.28 g/mol
Exact Mass306.13
IUPAC NameN-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide
SMILESNCNC(=O)CC(=O)NC(O)(O)NC(=O)CC(=O)NCN
InChIInChI=1S/C9H18N6O6/c10-3-12-5(16)1-7(18)14-9(20,21)15-8(19)2-6(17)13-4-11/h20-21H,1-4,10-11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)
InChIKeyDNOJRGNACICJKJ-UHFFFAOYSA-N
XLogP-5.34
TPSA208.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.28
LogP ≤ 5-5.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide?
The IUPAC name of N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide (CID 20822529) is N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide.
What is the SMILES notation for N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide?
The canonical SMILES for N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide is NCNC(=O)CC(=O)NC(O)(O)NC(=O)CC(=O)NCN.
What is the InChIKey of N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide?
The InChIKey is DNOJRGNACICJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O6/c10-3-12-5(16)1-7(18)14-9(20,21)15-8(19)2-6(17)13-4-11/h20-21H,1-4,10-11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19).
What are the key properties of N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide?
N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide has a molecular weight of 306.28 g/mol, XLogP of -5.34, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide is sourced from PubChem (CID 20822529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).