1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid

C17H31N7O5 — CID 155664732

IUPAC1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)c1noc([C@H](CC[C@@H](N)O)NC(=O)N2CCCC2C(=O)O)n1
InChIInChI=1S/C17H31N7O5/c18-8-2-1-4-10(19)14-22-15(29-23-14)11(6-7-13(20)25)21-17(28)24-9-3-5-12(24)16(26)27/h10-13,25H,1-9,18-20H2,(H,21,28)(H,26,27)/t10-,11-,12?,13-/m0/s1
InChIKeyDMDDVACBMFSEOE-XYIZDEMUSA-N
MW413.48 g/mol
LogP-0.44
Rot. Bonds11

About 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid

1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155664732) has the molecular formula C17H31N7O5 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID155664732
Molecular FormulaC17H31N7O5
Molecular Weight413.48 g/mol
Exact Mass413.24
IUPAC Name1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)c1noc([C@H](CC[C@@H](N)O)NC(=O)N2CCCC2C(=O)O)n1
InChIInChI=1S/C17H31N7O5/c18-8-2-1-4-10(19)14-22-15(29-23-14)11(6-7-13(20)25)21-17(28)24-9-3-5-12(24)16(26)27/h10-13,25H,1-9,18-20H2,(H,21,28)(H,26,27)/t10-,11-,12?,13-/m0/s1
InChIKeyDMDDVACBMFSEOE-XYIZDEMUSA-N
XLogP-0.44
TPSA206.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 139322093
(4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid
CID 167604346
1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 139322036
(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid
CID 158031318
(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155310317
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 53308269
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18260305
(2S)-1-[[(1S)-1-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoyl]piperidine-2-carboxylic acid
CID 134258125

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 155664732) is 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](N)c1noc([C@H](CC[C@@H](N)O)NC(=O)N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DMDDVACBMFSEOE-XYIZDEMUSA-N. The full InChI is InChI=1S/C17H31N7O5/c18-8-2-1-4-10(19)14-22-15(29-23-14)11(6-7-13(20)25)21-17(28)24-9-3-5-12(24)16(26)27/h10-13,25H,1-9,18-20H2,(H,21,28)(H,26,27)/t10-,11-,12?,13-/m0/s1.
What are the key properties of 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid?
1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of -0.44, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155664732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).