(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C19H35N5O7 — CID 18608211

IUPAC(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
SMILESC[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O
InChIInChI=1S/C19H35N5O7/c1-11(21)16(27)24(18(30)31-19(2,3)4)13(15(22)26)8-9-14(25)23-12(17(28)29)7-5-6-10-20/h11-13H,5-10,20-21H2,1-4H3,(H2,22,26)(H,23,25)(H,28,29)/t11-,12-,13+/m0/s1
InChIKeyVGNHESWPFFLZNQ-RWMBFGLXSA-N
MW445.52 g/mol
LogP-0.57
Rot. Bonds12

About (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18608211) has the molecular formula C19H35N5O7 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
PubChem CID18608211
Molecular FormulaC19H35N5O7
Molecular Weight445.52 g/mol
Exact Mass445.25
IUPAC Name(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
SMILESC[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O
InChIInChI=1S/C19H35N5O7/c1-11(21)16(27)24(18(30)31-19(2,3)4)13(15(22)26)8-9-14(25)23-12(17(28)29)7-5-6-10-20/h11-13H,5-10,20-21H2,1-4H3,(H2,22,26)(H,23,25)(H,28,29)/t11-,12-,13+/m0/s1
InChIKeyVGNHESWPFFLZNQ-RWMBFGLXSA-N
XLogP-0.57
TPSA208.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 88666635
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
(2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 22819454
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 18608211) is (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid is C[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid?
The InChIKey is VGNHESWPFFLZNQ-RWMBFGLXSA-N. The full InChI is InChI=1S/C19H35N5O7/c1-11(21)16(27)24(18(30)31-19(2,3)4)13(15(22)26)8-9-14(25)23-12(17(28)29)7-5-6-10-20/h11-13H,5-10,20-21H2,1-4H3,(H2,22,26)(H,23,25)(H,28,29)/t11-,12-,13+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 445.52 g/mol, XLogP of -0.57, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-aminopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18608211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).