(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate

C17H31N5O7 — CID 134820170

IUPAC(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12-/m0/s1
InChIKeyXJIDMERGIYRDKC-USZNOCQGSA-N
MW417.46 g/mol
LogP-6.22
Rot. Bonds14

About (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate

(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate (PubChem CID 134820170) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate
PubChem CID134820170
Molecular FormulaC17H31N5O7
Molecular Weight417.46 g/mol
Exact Mass417.22
IUPAC Name(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12-/m0/s1
InChIKeyXJIDMERGIYRDKC-USZNOCQGSA-N
XLogP-6.22
TPSA222.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 5-6.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-azaniumyl-1-[[(2R)-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoate
CID 134819964
(2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate
CID 5289281
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
6-azaniumyl-2-methylhexanoate
CID 58988616
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-hydroxypropanoyl]amino]propanoate
CID 6992442
2-[2-[(2-iodoacetyl)amino]hexanoylamino]hexanoate
CID 19939712
(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate
CID 155903251
(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
CID 6992389
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
sodium (2S)-2-(2-methylundecanoylamino)propanoate
CID 140600022
[6-amino-5-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-[8-[[6-azaniumyl-2-(octanoylamino)hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]hexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
CID 71591888

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate (CID 134820170) is (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate is C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate?
The InChIKey is XJIDMERGIYRDKC-USZNOCQGSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12-/m0/s1.
What are the key properties of (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate?
(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate has a molecular weight of 417.46 g/mol, XLogP of -6.22, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 134820170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).