N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide

C27H50N5O9P — CID 122595353

IUPACN-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide
SMILESCCOP(=O)(CC(=O)C(CCN(CCNC(C)=O)C(C)=O)CCN(CCN(CCNC(C)=O)C(C)=O)C(C)=O)OCC
InChIInChI=1S/C27H50N5O9P/c1-8-40-42(39,41-9-2)20-27(38)26(10-14-30(23(5)35)16-12-28-21(3)33)11-15-31(24(6)36)18-19-32(25(7)37)17-13-29-22(4)34/h26H,8-20H2,1-7H3,(H,28,33)(H,29,34)
InChIKeyTXSZBWCMGQDDSE-UHFFFAOYSA-N
MW619.70 g/mol
LogP1.04
Rot. Bonds22

About N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide

N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide (PubChem CID 122595353) has the molecular formula C27H50N5O9P and a molecular weight of 619.70 g/mol. Its IUPAC name is N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide
PubChem CID122595353
Molecular FormulaC27H50N5O9P
Molecular Weight619.70 g/mol
Exact Mass619.33
IUPAC NameN-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide
SMILESCCOP(=O)(CC(=O)C(CCN(CCNC(C)=O)C(C)=O)CCN(CCN(CCNC(C)=O)C(C)=O)C(C)=O)OCC
InChIInChI=1S/C27H50N5O9P/c1-8-40-42(39,41-9-2)20-27(38)26(10-14-30(23(5)35)16-12-28-21(3)33)11-15-31(24(6)36)18-19-32(25(7)37)17-13-29-22(4)34/h26H,8-20H2,1-7H3,(H,28,33)(H,29,34)
InChIKeyTXSZBWCMGQDDSE-UHFFFAOYSA-N
XLogP1.04
TPSA171.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.70
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[acetyl(3-methylbutyl)amino]ethyl]-2-ethylbutanamide
CID 113056810
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
N-[2-[acetyl(3-methylbutyl)amino]ethyl]-2-methylpropanamide
CID 113056803
N-[2-[acetyl-[2-(dimethylamino)ethyl]amino]ethyl]propanamide
CID 113053508
N-(2-acetamidoethyl)-N-butylpropanamide
CID 170264353
N-[2-(diacetylamino)ethyl]acetamide
CID 536138
ethane;N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 142011990
methyl N-[3-[3-acetamidopropyl(acetyl)amino]propyl]carbamate;molecular hydrogen;propane
CID 143730822
N-[2-[bis(2-acetamidoethyl)amino]ethyl]acetamide
CID 14382083
N-[2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]ethyl]acetamide
CID 113055946
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide (CID 122595353) is N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide is CCOP(=O)(CC(=O)C(CCN(CCNC(C)=O)C(C)=O)CCN(CCN(CCNC(C)=O)C(C)=O)C(C)=O)OCC.
What is the InChIKey of N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide?
The InChIKey is TXSZBWCMGQDDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N5O9P/c1-8-40-42(39,41-9-2)20-27(38)26(10-14-30(23(5)35)16-12-28-21(3)33)11-15-31(24(6)36)18-19-32(25(7)37)17-13-29-22(4)34/h26H,8-20H2,1-7H3,(H,28,33)(H,29,34).
What are the key properties of N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide?
N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide has a molecular weight of 619.70 g/mol, XLogP of 1.04, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[2-[2-[2-acetamidoethyl(acetyl)amino]ethyl-acetylamino]ethyl]-5-diethoxyphosphoryl-4-oxopentyl]-acetylamino]ethyl]acetamide is sourced from PubChem (CID 122595353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).