(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C14H26N6O3 — CID 174419884

IUPAC(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(N)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C14H26N6O3/c1-9(15)13(23)20-7-3-5-11(20)12(22)19-10(8-21)4-2-6-18-14(16)17/h8-11H,2-7,15H2,1H3,(H,19,22)(H4,16,17,18)/t9?,10?,11-/m0/s1
InChIKeyQTIXBUPIFFIWRW-ILDUYXDCSA-N
MW326.40 g/mol
LogP-1.94
Rot. Bonds8

About (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 174419884) has the molecular formula C14H26N6O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID174419884
Molecular FormulaC14H26N6O3
Molecular Weight326.40 g/mol
Exact Mass326.21
IUPAC Name(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(N)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C14H26N6O3/c1-9(15)13(23)20-7-3-5-11(20)12(22)19-10(8-21)4-2-6-18-14(16)17/h8-11H,2-7,15H2,1H3,(H,19,22)(H4,16,17,18)/t9?,10?,11-/m0/s1
InChIKeyQTIXBUPIFFIWRW-ILDUYXDCSA-N
XLogP-1.94
TPSA156.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173100088
(2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22846220
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 22854913
(2S)-1-[3-cyclohexyl-3-(methylamino)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15341983
bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde
CID 174387198
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 163893375
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18238431
acetic acid;2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 171341040
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131726098
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
(2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 88653183

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 174419884) is (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(N)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QTIXBUPIFFIWRW-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H26N6O3/c1-9(15)13(23)20-7-3-5-11(20)12(22)19-10(8-21)4-2-6-18-14(16)17/h8-11H,2-7,15H2,1H3,(H,19,22)(H4,16,17,18)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 326.40 g/mol, XLogP of -1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174419884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).