N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide

C14H28N6O5S — CID 20579675

IUPACN-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide
SMILESCCCCOS(=O)NC(CNC(=O)CCNC(=O)CN=C(N)N)C(C)=O
InChIInChI=1S/C14H28N6O5S/c1-3-4-7-25-26(24)20-11(10(2)21)8-18-12(22)5-6-17-13(23)9-19-14(15)16/h11,20H,3-9H2,1-2H3,(H,17,23)(H,18,22)(H4,15,16,19)
InChIKeyJBLKEURUCQCAGO-UHFFFAOYSA-N
MW392.48 g/mol
LogP-2.18
Rot. Bonds14

About N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide

N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide (PubChem CID 20579675) has the molecular formula C14H28N6O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide
PubChem CID20579675
Molecular FormulaC14H28N6O5S
Molecular Weight392.48 g/mol
Exact Mass392.18
IUPAC NameN-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide
SMILESCCCCOS(=O)NC(CNC(=O)CCNC(=O)CN=C(N)N)C(C)=O
InChIInChI=1S/C14H28N6O5S/c1-3-4-7-25-26(24)20-11(10(2)21)8-18-12(22)5-6-17-13(23)9-19-14(15)16/h11,20H,3-9H2,1-2H3,(H,17,23)(H,18,22)(H4,15,16,19)
InChIKeyJBLKEURUCQCAGO-UHFFFAOYSA-N
XLogP-2.18
TPSA178.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
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

2-(diaminomethylideneamino)-N-octylacetamide
CID 126489035
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide
CID 11316991
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide
CID 25198273
3-[(N'-butylcarbamimidoyl)amino]-N-propylpropanamide
CID 111077863
butyl 2,3-bis(octadecanoylamino)propanoate
CID 88849374
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide
CID 56851527
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
CID 87730100
5-(diaminomethylideneamino)-N-(2-octyldecyl)pentanamide
CID 139836172
butyl N-[2-(pentanoylamino)ethyl]carbamate
CID 108573829
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930

Frequently Asked Questions

What is the IUPAC name of N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide?
The IUPAC name of N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide (CID 20579675) is N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide.
What is the SMILES notation for N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide?
The canonical SMILES for N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide is CCCCOS(=O)NC(CNC(=O)CCNC(=O)CN=C(N)N)C(C)=O.
What is the InChIKey of N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide?
The InChIKey is JBLKEURUCQCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O5S/c1-3-4-7-25-26(24)20-11(10(2)21)8-18-12(22)5-6-17-13(23)9-19-14(15)16/h11,20H,3-9H2,1-2H3,(H,17,23)(H,18,22)(H4,15,16,19).
What are the key properties of N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide?
N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide has a molecular weight of 392.48 g/mol, XLogP of -2.18, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butoxysulfinylamino)-3-oxobutyl]-3-[[2-(diaminomethylideneamino)acetyl]amino]propanamide is sourced from PubChem (CID 20579675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).