(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide

C22H45N3O4 — CID 146328608

IUPAC(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide
SMILESCC(C)OCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCCCOC(C)C
InChIInChI=1S/C22H45N3O4/c1-18(2)28-16-10-5-6-13-21(26)25-20(12-7-8-14-23)22(27)24-15-9-11-17-29-19(3)4/h18-20H,5-17,23H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyLPUIVYUKQBYDRB-FQEVSTJZSA-N
MW415.62 g/mol
LogP2.91
Rot. Bonds19

About (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide

(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide (PubChem CID 146328608) has the molecular formula C22H45N3O4 and a molecular weight of 415.62 g/mol. Its IUPAC name is (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide
PubChem CID146328608
Molecular FormulaC22H45N3O4
Molecular Weight415.62 g/mol
Exact Mass415.34
IUPAC Name(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide
SMILESCC(C)OCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCCCOC(C)C
InChIInChI=1S/C22H45N3O4/c1-18(2)28-16-10-5-6-13-21(26)25-20(12-7-8-14-23)22(27)24-15-9-11-17-29-19(3)4/h18-20H,5-17,23H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyLPUIVYUKQBYDRB-FQEVSTJZSA-N
XLogP2.91
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide with MolForge

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Related Compounds

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
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
8-amino-N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-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]amino]-8-oxooctyl]amino]-1-oxohexan-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]octanamide
CID 71591729
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
7-amino-N-(3-propan-2-yloxypropyl)heptanamide
CID 61275030
N-[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-1,6-diamino-1-oxohexan-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]amino]-8-oxooctyl]amino]-1-oxohexan-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 53325952
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 127026180
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide?
The IUPAC name of (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide (CID 146328608) is (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide.
What is the SMILES notation for (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide?
The canonical SMILES for (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide is CC(C)OCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCCCOC(C)C.
What is the InChIKey of (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide?
The InChIKey is LPUIVYUKQBYDRB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H45N3O4/c1-18(2)28-16-10-5-6-13-21(26)25-20(12-7-8-14-23)22(27)24-15-9-11-17-29-19(3)4/h18-20H,5-17,23H2,1-4H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide?
(2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide has a molecular weight of 415.62 g/mol, XLogP of 2.91, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-(4-propan-2-yloxybutyl)-2-(6-propan-2-yloxyhexanoylamino)hexanamide is sourced from PubChem (CID 146328608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).