2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide

C13H29N5O4S — CID 166688658

IUPAC2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide
SMILESCNC(=O)CN(C[C@H](CCCCN)NC(C)=O)S(=O)(=O)CCN
InChIInChI=1S/C13H29N5O4S/c1-11(19)17-12(5-3-4-6-14)9-18(10-13(20)16-2)23(21,22)8-7-15/h12H,3-10,14-15H2,1-2H3,(H,16,20)(H,17,19)/t12-/m0/s1
InChIKeyACHFFDHOCDFOKP-LBPRGKRZSA-N
MW351.47 g/mol
LogP-2.04
Rot. Bonds12

About 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide

2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide (PubChem CID 166688658) has the molecular formula C13H29N5O4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide
PubChem CID166688658
Molecular FormulaC13H29N5O4S
Molecular Weight351.47 g/mol
Exact Mass351.19
IUPAC Name2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide
SMILESCNC(=O)CN(C[C@H](CCCCN)NC(C)=O)S(=O)(=O)CCN
InChIInChI=1S/C13H29N5O4S/c1-11(19)17-12(5-3-4-6-14)9-18(10-13(20)16-2)23(21,22)8-7-15/h12H,3-10,14-15H2,1-2H3,(H,16,20)(H,17,19)/t12-/m0/s1
InChIKeyACHFFDHOCDFOKP-LBPRGKRZSA-N
XLogP-2.04
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[2-aminoethylsulfonyl-[2-[[(2S)-1-[[(2S)-1-[benzylsulfonyl-[2-(methylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]-2-(propan-2-ylamino)hexanamide
CID 166688656
(4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-4-methylpentyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-3-phenylpropyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-5-[[2-(methylamino)-2-oxoethyl]-(2-methylpropylsulfonyl)amino]pentanoic acid
CID 168843255
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide
CID 166688678
2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexyl]-(2-aminoethylsulfonyl)amino]acetyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]-3-phenylpropyl]-(2-aminoethylsulfonyl)amino]acetyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexyl]-(2-aminoethylsulfonyl)amino]acetamide
CID 122177888
(2S)-6-amino-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]-2-(propan-2-ylamino)hexanamide
CID 138658710
2-[4-aminobutylsulfonyl(ethyl)amino]-N-propan-2-ylacetamide
CID 54986338
N-[(3S)-6-aminohexan-3-yl]acetamide
CID 143107836
(2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide
CID 159118551
(4S)-4-acetamido-5-[2-aminoethylsulfonyl-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[2-aminoethylsulfonyl-[2-[[(2R)-1-[[2-[[(2S)-1-[2-aminoethylsulfonyl-[2-[[(2S)-5-(diaminomethylideneamino)-1-[2-methylpropylsulfonyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]-5-methylhexan-2-yl]amino]-2-oxoethyl]-(2-methylpropylsulfonyl)amino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-methylsulfonylamino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-2-oxoethyl]-methylsulfonylamino]propan-2-yl]amino]-2-oxoethyl]amino]pentanoic acid
CID 167165766
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
2-[4-aminobutyl(methyl)amino]-N-methylacetamide
CID 43374665
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide?
The IUPAC name of 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide (CID 166688658) is 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide.
What is the SMILES notation for 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide?
The canonical SMILES for 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide is CNC(=O)CN(C[C@H](CCCCN)NC(C)=O)S(=O)(=O)CCN.
What is the InChIKey of 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide?
The InChIKey is ACHFFDHOCDFOKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H29N5O4S/c1-11(19)17-12(5-3-4-6-14)9-18(10-13(20)16-2)23(21,22)8-7-15/h12H,3-10,14-15H2,1-2H3,(H,16,20)(H,17,19)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide?
2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide has a molecular weight of 351.47 g/mol, XLogP of -2.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-acetamido-6-aminohexyl]-(2-aminoethylsulfonyl)amino]-N-methylacetamide is sourced from PubChem (CID 166688658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).