(2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide

C17H31N5O2S — CID 71551707

IUPAC(2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide
SMILESNCCCC[C@H](NC(=O)CN)C(=O)NCCc1ccc(CCCN)s1
InChIInChI=1S/C17H31N5O2S/c18-9-2-1-5-15(22-16(23)12-20)17(24)21-11-8-14-7-6-13(25-14)4-3-10-19/h6-7,15H,1-5,8-12,18-20H2,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyQAHDMGYVTFBJIB-HNNXBMFYSA-N
MW369.54 g/mol
LogP-0.13
Rot. Bonds13

About (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide

(2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide (PubChem CID 71551707) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide
PubChem CID71551707
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name(2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide
SMILESNCCCC[C@H](NC(=O)CN)C(=O)NCCc1ccc(CCCN)s1
InChIInChI=1S/C17H31N5O2S/c18-9-2-1-5-15(22-16(23)12-20)17(24)21-11-8-14-7-6-13(25-14)4-3-10-19/h6-7,15H,1-5,8-12,18-20H2,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyQAHDMGYVTFBJIB-HNNXBMFYSA-N
XLogP-0.13
TPSA136.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide
CID 71551566
(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 71551503
(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
CID 71551567
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18489219
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
6-amino-N-octadecyl-2-(propanoylamino)hexanamide
CID 21362219
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 18486486
(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 71551448
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18489272
2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18221080
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide (CID 71551707) is (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide is NCCCC[C@H](NC(=O)CN)C(=O)NCCc1ccc(CCCN)s1.
What is the InChIKey of (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide?
The InChIKey is QAHDMGYVTFBJIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31N5O2S/c18-9-2-1-5-15(22-16(23)12-20)17(24)21-11-8-14-7-6-13(25-14)4-3-10-19/h6-7,15H,1-5,8-12,18-20H2,(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide?
(2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide has a molecular weight of 369.54 g/mol, XLogP of -0.13, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide is sourced from PubChem (CID 71551707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).