(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide

C14H27N5O4 — CID 177028623

IUPAC(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide
SMILESCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIInChI=1S/C14H27N5O4/c1-2-5-12(21)17-9-13(22)19-10(6-3-4-7-15)14(23)18-8-11(16)20/h10H,2-9,15H2,1H3,(H2,16,20)(H,17,21)(H,18,23)(H,19,22)/t10-/m0/s1
InChIKeyHNONQZKSTFBQOI-JTQLQIEISA-N
MW329.40 g/mol
LogP-1.88
Rot. Bonds12

About (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide

(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide (PubChem CID 177028623) has the molecular formula C14H27N5O4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide
PubChem CID177028623
Molecular FormulaC14H27N5O4
Molecular Weight329.40 g/mol
Exact Mass329.21
IUPAC Name(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide
SMILESCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIInChI=1S/C14H27N5O4/c1-2-5-12(21)17-9-13(22)19-10(6-3-4-7-15)14(23)18-8-11(16)20/h10H,2-9,15H2,1H3,(H2,16,20)(H,17,21)(H,18,23)(H,19,22)/t10-/m0/s1
InChIKeyHNONQZKSTFBQOI-JTQLQIEISA-N
XLogP-1.88
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide
CID 170721461
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]acetic acid
CID 22655098
(2S)-2,6-diamino-N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide
CID 101377410
4-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18481297
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
CID 134826235
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
N-[2-[(7-amino-2-methylhept-1-en-3-yl)amino]-2-oxoethyl]-2-methylheptanamide
CID 163742124
5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18298889
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
6-amino-N-octadecyl-2-(propanoylamino)hexanamide
CID 21362219
(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide
CID 89349511

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide (CID 177028623) is (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide is CCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide?
The InChIKey is HNONQZKSTFBQOI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27N5O4/c1-2-5-12(21)17-9-13(22)19-10(6-3-4-7-15)14(23)18-8-11(16)20/h10H,2-9,15H2,1H3,(H2,16,20)(H,17,21)(H,18,23)(H,19,22)/t10-/m0/s1.
What are the key properties of (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide?
(2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide has a molecular weight of 329.40 g/mol, XLogP of -1.88, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-(2-amino-2-oxoethyl)-2-[[2-(butanoylamino)acetyl]amino]hexanamide is sourced from PubChem (CID 177028623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).