(2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide

C27H45N3O9 — CID 177395306

IUPAC(2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide
SMILESCCCCNC(=O)C[C@H](NC(=O)c1ccc(OCCOCCO)c(OCCOCCO)c1)C(=O)NCCCC
InChIInChI=1S/C27H45N3O9/c1-3-5-9-28-25(33)20-22(27(35)29-10-6-4-2)30-26(34)21-7-8-23(38-17-15-36-13-11-31)24(19-21)39-18-16-37-14-12-32/h7-8,19,22,31-32H,3-6,9-18,20H2,1-2H3,(H,28,33)(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyPTDTUFUNSFWIOJ-QFIPXVFZSA-N
MW555.67 g/mol
LogP0.78
Rot. Bonds23

About (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide

(2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide (PubChem CID 177395306) has the molecular formula C27H45N3O9 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide
PubChem CID177395306
Molecular FormulaC27H45N3O9
Molecular Weight555.67 g/mol
Exact Mass555.32
IUPAC Name(2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide
SMILESCCCCNC(=O)C[C@H](NC(=O)c1ccc(OCCOCCO)c(OCCOCCO)c1)C(=O)NCCCC
InChIInChI=1S/C27H45N3O9/c1-3-5-9-28-25(33)20-22(27(35)29-10-6-4-2)30-26(34)21-7-8-23(38-17-15-36-13-11-31)24(19-21)39-18-16-37-14-12-32/h7-8,19,22,31-32H,3-6,9-18,20H2,1-2H3,(H,28,33)(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyPTDTUFUNSFWIOJ-QFIPXVFZSA-N
XLogP0.78
TPSA164.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibutyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide
CID 177414776
N,N'-dihexyl-2-[[2-[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]pentanediamide
CID 177429891
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
4-butoxy-3-methoxy-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46655429
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
CID 119220905
4-butoxy-N-(1-hydroxypropan-2-yl)-3-methoxybenzamide
CID 78856853
4-amino-3-[2-(butylamino)-2-oxoethoxy]-N-propan-2-ylbenzamide
CID 93216573
4-butoxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654687
3,4-diethoxy-N-(5-hydroxypentyl)benzamide
CID 107319057
2-[[1,4-bis(3-dodecoxypropylamino)-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 102418549
N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide
CID 44758079
3-amino-N-(3-butoxypropyl)-4-propoxybenzamide
CID 110496597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide?
The IUPAC name of (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide (CID 177395306) is (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide.
What is the SMILES notation for (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide?
The canonical SMILES for (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide is CCCCNC(=O)C[C@H](NC(=O)c1ccc(OCCOCCO)c(OCCOCCO)c1)C(=O)NCCCC.
What is the InChIKey of (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide?
The InChIKey is PTDTUFUNSFWIOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H45N3O9/c1-3-5-9-28-25(33)20-22(27(35)29-10-6-4-2)30-26(34)21-7-8-23(38-17-15-36-13-11-31)24(19-21)39-18-16-37-14-12-32/h7-8,19,22,31-32H,3-6,9-18,20H2,1-2H3,(H,28,33)(H,29,35)(H,30,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide?
(2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide has a molecular weight of 555.67 g/mol, XLogP of 0.78, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,4-bis[2-(2-hydroxyethoxy)ethoxy]benzoyl]amino]-N,N'-dibutylbutanediamide is sourced from PubChem (CID 177395306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).