(2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

C27H44N4O4 — CID 18655087

IUPAC(2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1OCC(=O)N(CC)CCNCC)c1ccc(C)cc1
InChIInChI=1S/C27H44N4O4/c1-7-12-22(21-15-13-20(6)14-16-21)29-26(34)31-24(33)27(8-2,9-3)25(31)35-19-23(32)30(11-5)18-17-28-10-4/h13-16,22,25,28H,7-12,17-19H2,1-6H3,(H,29,34)/t22-,25+/m1/s1
InChIKeyNZNOIZIKQRHGMO-RDGATRHJSA-N
MW488.67 g/mol
LogP4.00
Rot. Bonds14

About (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

(2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (PubChem CID 18655087) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
PubChem CID18655087
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Name(2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1OCC(=O)N(CC)CCNCC)c1ccc(C)cc1
InChIInChI=1S/C27H44N4O4/c1-7-12-22(21-15-13-20(6)14-16-21)29-26(34)31-24(33)27(8-2,9-3)25(31)35-19-23(32)30(11-5)18-17-28-10-4/h13-16,22,25,28H,7-12,17-19H2,1-6H3,(H,29,34)/t22-,25+/m1/s1
InChIKeyNZNOIZIKQRHGMO-RDGATRHJSA-N
XLogP4.00
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The IUPAC name of (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (CID 18655087) is (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1OCC(=O)N(CC)CCNCC)c1ccc(C)cc1.
What is the InChIKey of (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The InChIKey is NZNOIZIKQRHGMO-RDGATRHJSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-7-12-22(21-15-13-20(6)14-16-21)29-26(34)31-24(33)27(8-2,9-3)25(31)35-19-23(32)30(11-5)18-17-28-10-4/h13-16,22,25,28H,7-12,17-19H2,1-6H3,(H,29,34)/t22-,25+/m1/s1.
What are the key properties of (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
(2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide has a molecular weight of 488.67 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-diethyl-2-[2-[ethyl-[2-(ethylamino)ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 18655087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).