1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione

C14H23N5O4 — CID 133065216

IUPAC1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione
SMILESNCCCC[C@@H](N)C(=O)N1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C14H23N5O4/c15-5-2-1-3-9(16)13(22)18-7-10(11(20)8-18)19-6-4-12(21)17-14(19)23/h4,6,9-11,20H,1-3,5,7-8,15-16H2,(H,17,21,23)/t9-,10+,11+/m1/s1
InChIKeyILQZSTNOTOBSSW-VWYCJHECSA-N
MW325.37 g/mol
LogP-2.26
Rot. Bonds6

About 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione

1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione (PubChem CID 133065216) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione
PubChem CID133065216
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione
SMILESNCCCC[C@@H](N)C(=O)N1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C14H23N5O4/c15-5-2-1-3-9(16)13(22)18-7-10(11(20)8-18)19-6-4-12(21)17-14(19)23/h4,6,9-11,20H,1-3,5,7-8,15-16H2,(H,17,21,23)/t9-,10+,11+/m1/s1
InChIKeyILQZSTNOTOBSSW-VWYCJHECSA-N
XLogP-2.26
TPSA147.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide
CID 110154493
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
CID 165408898
1-[(2R,3S,4S,5R)-5-[(1S)-4-amino-1-hydroxybutyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174105325
2-(2-aminohexadecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 56664693
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155
[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate
CID 177440151
1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
CID 110154422
(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid
CID 11301064
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 107570937

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione (CID 133065216) is 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione is NCCCC[C@@H](N)C(=O)N1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione?
The InChIKey is ILQZSTNOTOBSSW-VWYCJHECSA-N. The full InChI is InChI=1S/C14H23N5O4/c15-5-2-1-3-9(16)13(22)18-7-10(11(20)8-18)19-6-4-12(21)17-14(19)23/h4,6,9-11,20H,1-3,5,7-8,15-16H2,(H,17,21,23)/t9-,10+,11+/m1/s1.
What are the key properties of 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione?
1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione has a molecular weight of 325.37 g/mol, XLogP of -2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-[(2R)-2,6-diaminohexanoyl]-4-hydroxypyrrolidin-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 133065216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).