N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide

C13H22N4O5 — CID 3284608

IUPACN-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCC(NC(=O)C1=CC(NC(=O)CCN)C(O)C(O)C1)C(N)=O
InChIInChI=1S/C13H22N4O5/c1-6(12(15)21)16-13(22)7-4-8(11(20)9(18)5-7)17-10(19)2-3-14/h4,6,8-9,11,18,20H,2-3,5,14H2,1H3,(H2,15,21)(H,16,22)(H,17,19)
InChIKeyNHWWEVYLNMGSQY-UHFFFAOYSA-N
MW314.34 g/mol
LogP-3.14
Rot. Bonds6

About N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide

N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 3284608) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID3284608
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCC(NC(=O)C1=CC(NC(=O)CCN)C(O)C(O)C1)C(N)=O
InChIInChI=1S/C13H22N4O5/c1-6(12(15)21)16-13(22)7-4-8(11(20)9(18)5-7)17-10(19)2-3-14/h4,6,8-9,11,18,20H,2-3,5,14H2,1H3,(H2,15,21)(H,16,22)(H,17,19)
InChIKeyNHWWEVYLNMGSQY-UHFFFAOYSA-N
XLogP-3.14
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.34
LogP ≤ 5-3.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide (CID 3284608) is N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide is CC(NC(=O)C1=CC(NC(=O)CCN)C(O)C(O)C1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is NHWWEVYLNMGSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-6(12(15)21)16-13(22)7-4-8(11(20)9(18)5-7)17-10(19)2-3-14/h4,6,8-9,11,18,20H,2-3,5,14H2,1H3,(H2,15,21)(H,16,22)(H,17,19).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 314.34 g/mol, XLogP of -3.14, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 3284608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).