1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide

C13H21N7O3 — CID 134111399

IUPAC1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)c1nc(C2(C(N)=O)CC2)no1
InChIInChI=1S/C13H21N7O3/c1-7(21)18-8(3-2-6-17-12(15)16)9-19-11(20-23-9)13(4-5-13)10(14)22/h8H,2-6H2,1H3,(H2,14,22)(H,18,21)(H4,15,16,17)/t8-/m1/s1
InChIKeyRLEVQHIPMJIFBO-MRVPVSSYSA-N
MW323.36 g/mol
LogP-1.18
Rot. Bonds8

About 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide

1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 134111399) has the molecular formula C13H21N7O3 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide
PubChem CID134111399
Molecular FormulaC13H21N7O3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Name1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)c1nc(C2(C(N)=O)CC2)no1
InChIInChI=1S/C13H21N7O3/c1-7(21)18-8(3-2-6-17-12(15)16)9-19-11(20-23-9)13(4-5-13)10(14)22/h8H,2-6H2,1H3,(H2,14,22)(H,18,21)(H4,15,16,17)/t8-/m1/s1
InChIKeyRLEVQHIPMJIFBO-MRVPVSSYSA-N
XLogP-1.18
TPSA175.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium
CID 149430294
(3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid
CID 147707973
[2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium
CID 148713687
2-[[(1S)-1-[3-[(1S)-1-amino-3-carboxypropyl]-1,2,4-oxadiazol-5-yl]-4-(diaminomethylideneamino)butyl]carbamoylamino]-3-methylpentanoic acid
CID 139322080
N-[1-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;hydrochloride
CID 120854836
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-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-[(1-carboxy-2-phenylethyl)carbamoylamino]butanoic acid
CID 139322025
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-carboxypropyl]carbamoylamino]-4-phenylbutanoic acid
CID 146600506
[(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid
CID 138689070
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylprop-2-enamide
CID 173435673

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide (CID 134111399) is 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide is CC(=O)N[C@H](CCCN=C(N)N)c1nc(C2(C(N)=O)CC2)no1.
What is the InChIKey of 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is RLEVQHIPMJIFBO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H21N7O3/c1-7(21)18-8(3-2-6-17-12(15)16)9-19-11(20-23-9)13(4-5-13)10(14)22/h8H,2-6H2,1H3,(H2,14,22)(H,18,21)(H4,15,16,17)/t8-/m1/s1.
What are the key properties of 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide?
1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 323.36 g/mol, XLogP of -1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1R)-1-acetamido-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134111399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).