(2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid

C28H44N4O8 — CID 170390860

IUPAC(2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid
SMILESCCCCN(CC(=O)N(CCO)CC(=O)N(CCO)CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C28H44N4O8/c1-4-5-12-32(27(38)22-9-7-6-8-10-22)20-26(37)31(15-17-34)19-25(36)30(14-16-33)13-11-24(35)29-23(28(39)40)18-21(2)3/h6-10,21,23,33-34H,4-5,11-20H2,1-3H3,(H,29,35)(H,39,40)/t23-/m0/s1
InChIKeyQNKFTZJIVLSQGH-QHCPKHFHSA-N
MW564.68 g/mol
LogP0.58
Rot. Bonds19

About (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid

(2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 170390860) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid
PubChem CID170390860
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Name(2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid
SMILESCCCCN(CC(=O)N(CCO)CC(=O)N(CCO)CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C28H44N4O8/c1-4-5-12-32(27(38)22-9-7-6-8-10-22)20-26(37)31(15-17-34)19-25(36)30(14-16-33)13-11-24(35)29-23(28(39)40)18-21(2)3/h6-10,21,23,33-34H,4-5,11-20H2,1-3H3,(H,29,35)(H,39,40)/t23-/m0/s1
InChIKeyQNKFTZJIVLSQGH-QHCPKHFHSA-N
XLogP0.58
TPSA167.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
2-[[butyl(ethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61185864
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
2-[[2-[ethyl(2-hydroxyethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 82042455
6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid
CID 101014992
N-(2-hydroxyethyl)-N-(2-methylbutyl)benzamide
CID 141232739
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976504
2-anilino-N-butyl-N-(2-hydroxyethyl)acetamide
CID 54870892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid (CID 170390860) is (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid is CCCCN(CC(=O)N(CCO)CC(=O)N(CCO)CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is QNKFTZJIVLSQGH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-4-5-12-32(27(38)22-9-7-6-8-10-22)20-26(37)31(15-17-34)19-25(36)30(14-16-33)13-11-24(35)29-23(28(39)40)18-21(2)3/h6-10,21,23,33-34H,4-5,11-20H2,1-3H3,(H,29,35)(H,39,40)/t23-/m0/s1.
What are the key properties of (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 564.68 g/mol, XLogP of 0.58, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 170390860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).