(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid

C30H50N4O8 — CID 163403890

IUPAC(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
SMILESCCN(CC)CCCC[C@H](NC(=O)COCCOCCNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C30H50N4O8/c1-6-34(7-2)16-9-8-10-24(28(38)33-25(20-35)29(39)40)32-26(36)21-42-19-18-41-17-15-31-27(37)22-11-13-23(14-12-22)30(3,4)5/h11-14,24-25,35H,6-10,15-21H2,1-5H3,(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t24-,25-/m0/s1
InChIKeyKHHPJZDUPWVGPO-DQEYMECFSA-N
MW594.75 g/mol
LogP1.31
Rot. Bonds21

About (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 163403890) has the molecular formula C30H50N4O8 and a molecular weight of 594.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
PubChem CID163403890
Molecular FormulaC30H50N4O8
Molecular Weight594.75 g/mol
Exact Mass594.36
IUPAC Name(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
SMILESCCN(CC)CCCC[C@H](NC(=O)COCCOCCNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C30H50N4O8/c1-6-34(7-2)16-9-8-10-24(28(38)33-25(20-35)29(39)40)32-26(36)21-42-19-18-41-17-15-31-27(37)22-11-13-23(14-12-22)30(3,4)5/h11-14,24-25,35H,6-10,15-21H2,1-5H3,(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t24-,25-/m0/s1
InChIKeyKHHPJZDUPWVGPO-DQEYMECFSA-N
XLogP1.31
TPSA166.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
CID 166738561
2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 174237768
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
CID 101043861
methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
CID 166671417
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-propan-2-ylbenzamide
CID 110425052
tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate
CID 91463734
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
(2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 143937280
N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 143937243
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 130368722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid (CID 163403890) is (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid is CCN(CC)CCCC[C@H](NC(=O)COCCOCCNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KHHPJZDUPWVGPO-DQEYMECFSA-N. The full InChI is InChI=1S/C30H50N4O8/c1-6-34(7-2)16-9-8-10-24(28(38)33-25(20-35)29(39)40)32-26(36)21-42-19-18-41-17-15-31-27(37)22-11-13-23(14-12-22)30(3,4)5/h11-14,24-25,35H,6-10,15-21H2,1-5H3,(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 594.75 g/mol, XLogP of 1.31, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 163403890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).