(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

C24H26N4O4 — CID 67931194

IUPAC(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](c2ccccc2)Cc2ccccc21
InChIInChI=1S/C24H26N4O4/c1-25-21(30)14-28-19-10-6-5-9-16(19)13-17(15-7-3-2-4-8-15)22(24(28)32)27-23(31)18-11-12-20(29)26-18/h2-10,17-18,22H,11-14H2,1H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,22-/m0/s1
InChIKeyVUKXLDRPNFGWLN-SPEDKVCISA-N
MW434.50 g/mol
LogP0.87
Rot. Bonds5

About (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67931194) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67931194
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](c2ccccc2)Cc2ccccc21
InChIInChI=1S/C24H26N4O4/c1-25-21(30)14-28-19-10-6-5-9-16(19)13-17(15-7-3-2-4-8-15)22(24(28)32)27-23(31)18-11-12-20(29)26-18/h2-10,17-18,22H,11-14H2,1H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,22-/m0/s1
InChIKeyVUKXLDRPNFGWLN-SPEDKVCISA-N
XLogP0.87
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 67931194) is (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is CNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](c2ccccc2)Cc2ccccc21.
What is the InChIKey of (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VUKXLDRPNFGWLN-SPEDKVCISA-N. The full InChI is InChI=1S/C24H26N4O4/c1-25-21(30)14-28-19-10-6-5-9-16(19)13-17(15-7-3-2-4-8-15)22(24(28)32)27-23(31)18-11-12-20(29)26-18/h2-10,17-18,22H,11-14H2,1H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67931194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).