N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide

C13H22N4O5 — CID 3703993

IUPACN-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESNCCC(=O)NC1C=C(C(=O)NCCC(N)=O)CC(O)C1O
InChIInChI=1S/C13H22N4O5/c14-3-1-11(20)17-8-5-7(6-9(18)12(8)21)13(22)16-4-2-10(15)19/h5,8-9,12,18,21H,1-4,6,14H2,(H2,15,19)(H,16,22)(H,17,20)
InChIKeyNWIOBXIADAXKFL-UHFFFAOYSA-N
MW314.34 g/mol
LogP-3.14
Rot. Bonds7

About N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide

N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 3703993) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID3703993
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC NameN-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESNCCC(=O)NC1C=C(C(=O)NCCC(N)=O)CC(O)C1O
InChIInChI=1S/C13H22N4O5/c14-3-1-11(20)17-8-5-7(6-9(18)12(8)21)13(22)16-4-2-10(15)19/h5,8-9,12,18,21H,1-4,6,14H2,(H2,15,19)(H,16,22)(H,17,20)
InChIKeyNWIOBXIADAXKFL-UHFFFAOYSA-N
XLogP-3.14
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
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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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
CID 3284608
[(2S)-1-[[(1R,5R,6R)-3-[(3-amino-3-oxopropyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
CID 11865715
(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 162804191
N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide
CID 3415014
2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 3801911
methyl 4-[[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]butanoate
CID 3875386
2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 7050120
(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide
CID 11866105
N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
CID 3535141
5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
CID 3800405
1-(aminomethyl)-N-(3-amino-3-oxopropyl)cyclopropane-1-carboxamide
CID 80588317
N-(3-amino-3-oxopropyl)thiophene-2-carboxamide
CID 43236649

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide (CID 3703993) is N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide is NCCC(=O)NC1C=C(C(=O)NCCC(N)=O)CC(O)C1O.
What is the InChIKey of N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is NWIOBXIADAXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5/c14-3-1-11(20)17-8-5-7(6-9(18)12(8)21)13(22)16-4-2-10(15)19/h5,8-9,12,18,21H,1-4,6,14H2,(H2,15,19)(H,16,22)(H,17,20).
What are the key properties of N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide?
N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 314.34 g/mol, XLogP of -3.14, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 3703993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).